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Chemical ID: 5185696
Chemical ID:
5185696
Name [?]:
N-[(4-ethylpiperazin-1-yl)carbonylmethyl]-N-(4-isopropylphenyl)-methanesulfonamide
SMILES [?]:
CCN1CCN(CC1)C(=O)CN(c2ccc(cc2)C(C)C)S(=O)(=O)C
InChi [?]:
InChI=1/C18H29N3O3S/c1-5-19-10-12-20(13-11-19)18(22)14-21(25(4,23)24)17-8-6-16(7-9-17)15(2)3/h6-9,15H,5,10-14H2,1-4H3
InChi Info:
AuxInfo=1/0/N:1,20,21,25,2,15,17,14,18,4,8,5,7,11,19,16,13,9,3,6,12,10,23,24,22/E:(2,3)(6,7)(8,9)(10,11)(12,13)(23,24)/CRV:25.6/rA:25cCCNCCNCCCOCNCCCCCCCCCSOOC/rB:s1;s2;s3;s4;s5;s6;s3s7;s6;d9;s9;s11;s12;s13;d14;s15;d16;d13s17;s16;s19;s19;s12;d22;d22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C18H29N3O3S |
All Atoms: | 25 |
Heavy Atoms: | 25 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 10.5579 |
Area: | 578.01 |
Solvation: | -3.89233 |
Coulombic: | -26.6014 |
Bond Count [?]
All: | 26 |
Single: | 20 |
Double: | 6 |
Rotors: | 7 |
Chiral: | 0 |
Rigid Segments: | 7 |
Chemical Properties
Molecular Weight: | 367.507 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 6 |
XLogP: | 2.61 |
LogP (Chemaxon): | 1.31 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
Note: All annotations are abbreviated. For more detailed information please download chemical.
Chemical Mix | Source | External ID | Descriptor | Value |
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