3-[[[2-(3-chloro-N-[4-(dimethylcarbamoylamino)phenyl]sulfonyl-2-methylanilino)acetyl]amino]methyl]benzoic acid

C26H27ClN4O6S — CID 71022488

IUPAC3-[[[2-(3-chloro-N-[4-(dimethylcarbamoylamino)phenyl]sulfonyl-2-methylanilino)acetyl]amino]methyl]benzoic acid
SMILESCc1c(Cl)cccc1N(CC(=O)NCc1cccc(C(=O)O)c1)S(=O)(=O)c1ccc(NC(=O)N(C)C)cc1
InChIInChI=1S/C26H27ClN4O6S/c1-17-22(27)8-5-9-23(17)31(16-24(32)28-15-18-6-4-7-19(14-18)25(33)34)38(36,37)21-12-10-20(11-13-21)29-26(35)30(2)3/h4-14H,15-16H2,1-3H3,(H,28,32)(H,29,35)(H,33,34)
InChIKeyTUIYZXYKSLFGDJ-UHFFFAOYSA-N
MW559.04 g/mol
LogP3.95
Rot. Bonds9

About 3-[[[2-(3-chloro-N-[4-(dimethylcarbamoylamino)phenyl]sulfonyl-2-methylanilino)acetyl]amino]methyl]benzoic acid

3-[[[2-(3-chloro-N-[4-(dimethylcarbamoylamino)phenyl]sulfonyl-2-methylanilino)acetyl]amino]methyl]benzoic acid (PubChem CID 71022488) has the molecular formula C26H27ClN4O6S and a molecular weight of 559.04 g/mol. Its IUPAC name is 3-[[[2-(3-chloro-N-[4-(dimethylcarbamoylamino)phenyl]sulfonyl-2-methylanilino)acetyl]amino]methyl]benzoic acid.

Molecular Properties

Compound Name3-[[[2-(3-chloro-N-[4-(dimethylcarbamoylamino)phenyl]sulfonyl-2-methylanilino)acetyl]amino]methyl]benzoic acid
PubChem CID71022488
Molecular FormulaC26H27ClN4O6S
Molecular Weight559.04 g/mol
Exact Mass558.13
IUPAC Name3-[[[2-(3-chloro-N-[4-(dimethylcarbamoylamino)phenyl]sulfonyl-2-methylanilino)acetyl]amino]methyl]benzoic acid
SMILESCc1c(Cl)cccc1N(CC(=O)NCc1cccc(C(=O)O)c1)S(=O)(=O)c1ccc(NC(=O)N(C)C)cc1
InChIInChI=1S/C26H27ClN4O6S/c1-17-22(27)8-5-9-23(17)31(16-24(32)28-15-18-6-4-7-19(14-18)25(33)34)38(36,37)21-12-10-20(11-13-21)29-26(35)30(2)3/h4-14H,15-16H2,1-3H3,(H,28,32)(H,29,35)(H,33,34)
InChIKeyTUIYZXYKSLFGDJ-UHFFFAOYSA-N
XLogP3.95
TPSA136.12 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500559.04
LogP ≤ 53.95
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[[[2-(3-chloro-N-[4-(dimethylcarbamoylamino)phenyl]sulfonyl-2-methylanilino)acetyl]amino]methyl]benzoic acid?
The IUPAC name of 3-[[[2-(3-chloro-N-[4-(dimethylcarbamoylamino)phenyl]sulfonyl-2-methylanilino)acetyl]amino]methyl]benzoic acid (CID 71022488) is 3-[[[2-(3-chloro-N-[4-(dimethylcarbamoylamino)phenyl]sulfonyl-2-methylanilino)acetyl]amino]methyl]benzoic acid.
What is the SMILES notation for 3-[[[2-(3-chloro-N-[4-(dimethylcarbamoylamino)phenyl]sulfonyl-2-methylanilino)acetyl]amino]methyl]benzoic acid?
The canonical SMILES for 3-[[[2-(3-chloro-N-[4-(dimethylcarbamoylamino)phenyl]sulfonyl-2-methylanilino)acetyl]amino]methyl]benzoic acid is Cc1c(Cl)cccc1N(CC(=O)NCc1cccc(C(=O)O)c1)S(=O)(=O)c1ccc(NC(=O)N(C)C)cc1.
What is the InChIKey of 3-[[[2-(3-chloro-N-[4-(dimethylcarbamoylamino)phenyl]sulfonyl-2-methylanilino)acetyl]amino]methyl]benzoic acid?
The InChIKey is TUIYZXYKSLFGDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27ClN4O6S/c1-17-22(27)8-5-9-23(17)31(16-24(32)28-15-18-6-4-7-19(14-18)25(33)34)38(36,37)21-12-10-20(11-13-21)29-26(35)30(2)3/h4-14H,15-16H2,1-3H3,(H,28,32)(H,29,35)(H,33,34).
What are the key properties of 3-[[[2-(3-chloro-N-[4-(dimethylcarbamoylamino)phenyl]sulfonyl-2-methylanilino)acetyl]amino]methyl]benzoic acid?
3-[[[2-(3-chloro-N-[4-(dimethylcarbamoylamino)phenyl]sulfonyl-2-methylanilino)acetyl]amino]methyl]benzoic acid has a molecular weight of 559.04 g/mol, XLogP of 3.95, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[[2-(3-chloro-N-[4-(dimethylcarbamoylamino)phenyl]sulfonyl-2-methylanilino)acetyl]amino]methyl]benzoic acid is sourced from PubChem (CID 71022488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).