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Chemical ID: 6023562
Chemical ID:
6023562
Name [?]:
4-chloro-N-cyclopropyl-N-[[(4-fluorophenyl)methyl-(2-thienylmethyl)carbamoyl]methyl]-3-nitro-benzamide
SMILES [?]:
c1cc(sc1)CN(Cc2ccc(cc2)F)C(=O)CN(C3CC3)C(=O)c4ccc(c(c4)[N+](=O)[O-])Cl
InChi [?]:
InChI=1/C24H21ClFN3O4S/c25-21-10-5-17(12-22(21)29(32)33)24(31)28(19-8-9-19)15-23(30)27(14-20-2-1-11-34-20)13-16-3-6-18(26)7-4-16/h1-7,10-12,19H,8-9,13-15H2
InChi Info:
AuxInfo=1/0/N:1,2,10,14,26,11,13,21,22,27,5,30,8,6,18,9,25,12,20,3,28,29,16,23,34,15,7,19,31,17,24,32,33,4/E:(3,4)(6,7)(8,9)(32,33)/CRV:29.5/rA:34nCCCSCCNCCCCCCCFCOCNCCCCOCCCCCCN+OO-Cl/rB:s1;d2;s3;d1s4;s3;s6;s7;s8;s9;d10;s11;d12;d9s13;s12;s7;d16;s16;s18;s19;s20;s20s21;s19;d23;s23;s25;d26;s27;d28;d25s29;s29;d31;s31;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C24H21ClFN3O4S |
All Atoms: | 34 |
Heavy Atoms: | 34 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 5.81828 |
Area: | 648.413 |
Solvation: | -10.392 |
Coulombic: | -48.4433 |
Bond Count [?]
All: | 37 |
Single: | 26 |
Double: | 11 |
Rotors: | 11 |
Chiral: | 0 |
Rigid Segments: | 9 |
Chemical Properties
Molecular Weight: | 501.958 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 7 |
XLogP: | 4.46 |
LogP (Chemaxon): | 4.34 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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Chemical Mix | Source | External ID | Descriptor | Value |
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