3-[[(4-chlorophenyl)sulfonyl-[(1S)-1-phenylpropyl]amino]methyl]benzoic acid

C23H22ClNO4S — CID 67117598

IUPAC3-[[(4-chlorophenyl)sulfonyl-[(1S)-1-phenylpropyl]amino]methyl]benzoic acid
SMILESCC[C@@H](c1ccccc1)N(Cc1cccc(C(=O)O)c1)S(=O)(=O)c1ccc(Cl)cc1
InChIInChI=1S/C23H22ClNO4S/c1-2-22(18-8-4-3-5-9-18)25(16-17-7-6-10-19(15-17)23(26)27)30(28,29)21-13-11-20(24)12-14-21/h3-15,22H,2,16H2,1H3,(H,26,27)/t22-/m0/s1
InChIKeySNQMDMRNVJLRNV-QFIPXVFZSA-N
MW443.95 g/mol
LogP5.38
Rot. Bonds8

About 3-[[(4-chlorophenyl)sulfonyl-[(1S)-1-phenylpropyl]amino]methyl]benzoic acid

3-[[(4-chlorophenyl)sulfonyl-[(1S)-1-phenylpropyl]amino]methyl]benzoic acid (PubChem CID 67117598) has the molecular formula C23H22ClNO4S and a molecular weight of 443.95 g/mol. Its IUPAC name is 3-[[(4-chlorophenyl)sulfonyl-[(1S)-1-phenylpropyl]amino]methyl]benzoic acid.

Molecular Properties

Compound Name3-[[(4-chlorophenyl)sulfonyl-[(1S)-1-phenylpropyl]amino]methyl]benzoic acid
PubChem CID67117598
Molecular FormulaC23H22ClNO4S
Molecular Weight443.95 g/mol
Exact Mass443.10
IUPAC Name3-[[(4-chlorophenyl)sulfonyl-[(1S)-1-phenylpropyl]amino]methyl]benzoic acid
SMILESCC[C@@H](c1ccccc1)N(Cc1cccc(C(=O)O)c1)S(=O)(=O)c1ccc(Cl)cc1
InChIInChI=1S/C23H22ClNO4S/c1-2-22(18-8-4-3-5-9-18)25(16-17-7-6-10-19(15-17)23(26)27)30(28,29)21-13-11-20(24)12-14-21/h3-15,22H,2,16H2,1H3,(H,26,27)/t22-/m0/s1
InChIKeySNQMDMRNVJLRNV-QFIPXVFZSA-N
XLogP5.38
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500443.95
LogP ≤ 55.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 3-[[(4-chlorophenyl)sulfonyl-[(1S)-1-phenylpropyl]amino]methyl]benzoic acid with MolForge

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Related Compounds

3-[[(2-amino-2-oxo-1-phenylethyl)-(4-chlorophenyl)sulfonylamino]methyl]benzoic acid
CID 21075529
4-[[benzenesulfonyl-[1-(4-chlorophenyl)propyl]amino]methyl]-2-fluorobenzoic acid
CID 123657113
methyl 4-[[benzenesulfonyl-[(1S)-1-(4-chlorophenyl)propyl]amino]methyl]benzoate
CID 123906690
4-[[(4-chlorophenyl)sulfonyl-(2-hydroxy-1-phenylethyl)amino]methyl]-3-methylbenzoic acid
CID 66978883
methyl 2-[[4-[[(4-chlorophenyl)sulfonyl-(1-phenylpropyl)amino]methyl]benzoyl]amino]-3-hydroxypropanoate
CID 77283525
4-[[(4-chlorophenyl)sulfonyl-(1-phenylpropyl)amino]methyl]-N-(2-pyrrolidin-1-ylethyl)benzamide
CID 67117642
5-[[(4-chlorophenyl)sulfonyl-(2-hydroxy-1-phenylethyl)amino]methyl]-2-methoxybenzoic acid
CID 77283495
4-chloro-N-[(6-cyano-3-pyridinyl)methyl]-N-(1-phenylpropyl)benzenesulfonamide
CID 77244914
2-[(4-chlorophenyl)sulfonyl-[(3,5-dimethylphenyl)methyl]amino]-2-phenylacetamide
CID 21075494
2-[(4-chlorophenyl)sulfonyl-[(3-nitrophenyl)methyl]amino]-2-phenylacetamide
CID 21075502
4-chloro-N-[(5-cyano-2-pyridinyl)methyl]-N-[(1S)-1-phenylpropyl]benzenesulfonamide
CID 66978799
2-[(4-chlorophenyl)sulfonyl-[[3-(difluoromethoxy)phenyl]methyl]amino]-2-phenylacetamide
CID 21075497

Frequently Asked Questions

What is the IUPAC name of 3-[[(4-chlorophenyl)sulfonyl-[(1S)-1-phenylpropyl]amino]methyl]benzoic acid?
The IUPAC name of 3-[[(4-chlorophenyl)sulfonyl-[(1S)-1-phenylpropyl]amino]methyl]benzoic acid (CID 67117598) is 3-[[(4-chlorophenyl)sulfonyl-[(1S)-1-phenylpropyl]amino]methyl]benzoic acid.
What is the SMILES notation for 3-[[(4-chlorophenyl)sulfonyl-[(1S)-1-phenylpropyl]amino]methyl]benzoic acid?
The canonical SMILES for 3-[[(4-chlorophenyl)sulfonyl-[(1S)-1-phenylpropyl]amino]methyl]benzoic acid is CC[C@@H](c1ccccc1)N(Cc1cccc(C(=O)O)c1)S(=O)(=O)c1ccc(Cl)cc1.
What is the InChIKey of 3-[[(4-chlorophenyl)sulfonyl-[(1S)-1-phenylpropyl]amino]methyl]benzoic acid?
The InChIKey is SNQMDMRNVJLRNV-QFIPXVFZSA-N. The full InChI is InChI=1S/C23H22ClNO4S/c1-2-22(18-8-4-3-5-9-18)25(16-17-7-6-10-19(15-17)23(26)27)30(28,29)21-13-11-20(24)12-14-21/h3-15,22H,2,16H2,1H3,(H,26,27)/t22-/m0/s1.
What are the key properties of 3-[[(4-chlorophenyl)sulfonyl-[(1S)-1-phenylpropyl]amino]methyl]benzoic acid?
3-[[(4-chlorophenyl)sulfonyl-[(1S)-1-phenylpropyl]amino]methyl]benzoic acid has a molecular weight of 443.95 g/mol, XLogP of 5.38, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(4-chlorophenyl)sulfonyl-[(1S)-1-phenylpropyl]amino]methyl]benzoic acid is sourced from PubChem (CID 67117598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).