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Chemical ID: 4198519
Chemical ID:
4198519
Name [?]:
3-bromo-4-methoxy-N-[(4-methoxyphenyl)methyl]benzenesulfonamide
SMILES [?]:
COc1ccc(cc1)CNS(=O)(=O)c2ccc(c(c2)Br)OC
InChi [?]:
InChI=1/C15H16BrNO4S/c1-20-12-5-3-11(4-6-12)10-17-22(18,19)13-7-8-15(21-2)14(16)9-13/h3-9,17H,10H2,1-2H3
InChi Info:
AuxInfo=1/0/N:1,22,5,7,4,8,15,16,19,9,6,3,14,18,17,20,10,12,13,2,21,11/E:(3,4)(5,6)(18,19)/CRV:22.6/rA:22nCOCCCCCCCNSOOCCCCCCBrOC/rB:s1;s2;s3;d4;s5;d6;d3s7;s6;s9;s10;d11;d11;s11;s14;d15;s16;d17;d14s18;s18;s17;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C15H16BrNO4S |
All Atoms: | 22 |
Heavy Atoms: | 22 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 8.40193 |
Area: | 534.243 |
Solvation: | -4.95415 |
Coulombic: | -26.6333 |
Bond Count [?]
All: | 23 |
Single: | 15 |
Double: | 8 |
Rotors: | 6 |
Chiral: | 0 |
Rigid Segments: | 6 |
Chemical Properties
Molecular Weight: | 386.262 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 5 |
XLogP: | 3.21 |
LogP (Chemaxon): | 2.99 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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