2-[[benzenesulfonyl(benzyl)amino]methyl]-3-(benzylamino)-3-(4-chlorophenyl)propanoic acid

C30H29ClN2O4S — CID 3851848

IUPAC2-[[benzenesulfonyl(benzyl)amino]methyl]-3-(benzylamino)-3-(4-chlorophenyl)propanoic acid
SMILESO=C(O)C(CN(Cc1ccccc1)S(=O)(=O)c1ccccc1)C(NCc1ccccc1)c1ccc(Cl)cc1
InChIInChI=1S/C30H29ClN2O4S/c31-26-18-16-25(17-19-26)29(32-20-23-10-4-1-5-11-23)28(30(34)35)22-33(21-24-12-6-2-7-13-24)38(36,37)27-14-8-3-9-15-27/h1-19,28-29,32H,20-22H2,(H,34,35)
InChIKeyVWZHHCYKAQQUGY-UHFFFAOYSA-N
MW549.09 g/mol
LogP5.76
Rot. Bonds12

About 2-[[benzenesulfonyl(benzyl)amino]methyl]-3-(benzylamino)-3-(4-chlorophenyl)propanoic acid

2-[[benzenesulfonyl(benzyl)amino]methyl]-3-(benzylamino)-3-(4-chlorophenyl)propanoic acid (PubChem CID 3851848) has the molecular formula C30H29ClN2O4S and a molecular weight of 549.09 g/mol. Its IUPAC name is 2-[[benzenesulfonyl(benzyl)amino]methyl]-3-(benzylamino)-3-(4-chlorophenyl)propanoic acid.

Molecular Properties

Compound Name2-[[benzenesulfonyl(benzyl)amino]methyl]-3-(benzylamino)-3-(4-chlorophenyl)propanoic acid
PubChem CID3851848
Molecular FormulaC30H29ClN2O4S
Molecular Weight549.09 g/mol
Exact Mass548.15
IUPAC Name2-[[benzenesulfonyl(benzyl)amino]methyl]-3-(benzylamino)-3-(4-chlorophenyl)propanoic acid
SMILESO=C(O)C(CN(Cc1ccccc1)S(=O)(=O)c1ccccc1)C(NCc1ccccc1)c1ccc(Cl)cc1
InChIInChI=1S/C30H29ClN2O4S/c31-26-18-16-25(17-19-26)29(32-20-23-10-4-1-5-11-23)28(30(34)35)22-33(21-24-12-6-2-7-13-24)38(36,37)27-14-8-3-9-15-27/h1-19,28-29,32H,20-22H2,(H,34,35)
InChIKeyVWZHHCYKAQQUGY-UHFFFAOYSA-N
XLogP5.76
TPSA86.71 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500549.09
LogP ≤ 55.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 2-[[benzenesulfonyl(benzyl)amino]methyl]-3-(benzylamino)-3-(4-chlorophenyl)propanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-[benzyl-(4-chlorophenyl)sulfonylamino]propanoic acid
CID 45472536
2-[benzenesulfonyl-[(4-chlorophenyl)methyl]amino]acetic acid
CID 3926551
3-[benzyl-(4-chlorophenyl)sulfonylamino]-N-(1-phenylethyl)propanamide
CID 42699557
2-[benzyl-(4-chlorophenyl)sulfonylamino]-N-(1-phenylethyl)acetamide
CID 2878766
3-(1,3-benzodioxol-5-ylmethylamino)-2-[[1,3-benzodioxol-5-ylmethyl-(4-bromophenyl)sulfonylamino]methyl]-3-[4-(trifluoromethyl)phenyl]propanoic acid
CID 4986343
2-[benzenesulfonyl-[(4-chlorophenyl)methyl]amino]-N-(3-methylbutyl)acetamide
CID 21380315
2-[[(4-methylphenyl)sulfonyl-(2-phenylethyl)amino]methyl]-3-(2-phenylethylamino)-3-[4-(trifluoromethyl)phenyl]propanoic acid
CID 3678401
2-[benzyl-(4-chlorophenyl)sulfonylamino]-N-ethoxyacetamide
CID 18168976
2-[benzenesulfonyl(benzyl)amino]acetyl chloride
CID 50894500
2-[benzenesulfonyl-[(4-chlorophenyl)methyl]amino]-N-(2-hydroxyethyl)acetamide
CID 2300342
N-[2-(4-benzhydrylpiperazin-1-yl)-2-oxoethyl]-N-benzyl-4-chlorobenzenesulfonamide
CID 1002153
4-[4-[[benzenesulfonyl(2-methylpropyl)amino]methyl]phenyl]benzoic acid
CID 157022700

Frequently Asked Questions

What is the IUPAC name of 2-[[benzenesulfonyl(benzyl)amino]methyl]-3-(benzylamino)-3-(4-chlorophenyl)propanoic acid?
The IUPAC name of 2-[[benzenesulfonyl(benzyl)amino]methyl]-3-(benzylamino)-3-(4-chlorophenyl)propanoic acid (CID 3851848) is 2-[[benzenesulfonyl(benzyl)amino]methyl]-3-(benzylamino)-3-(4-chlorophenyl)propanoic acid.
What is the SMILES notation for 2-[[benzenesulfonyl(benzyl)amino]methyl]-3-(benzylamino)-3-(4-chlorophenyl)propanoic acid?
The canonical SMILES for 2-[[benzenesulfonyl(benzyl)amino]methyl]-3-(benzylamino)-3-(4-chlorophenyl)propanoic acid is O=C(O)C(CN(Cc1ccccc1)S(=O)(=O)c1ccccc1)C(NCc1ccccc1)c1ccc(Cl)cc1.
What is the InChIKey of 2-[[benzenesulfonyl(benzyl)amino]methyl]-3-(benzylamino)-3-(4-chlorophenyl)propanoic acid?
The InChIKey is VWZHHCYKAQQUGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H29ClN2O4S/c31-26-18-16-25(17-19-26)29(32-20-23-10-4-1-5-11-23)28(30(34)35)22-33(21-24-12-6-2-7-13-24)38(36,37)27-14-8-3-9-15-27/h1-19,28-29,32H,20-22H2,(H,34,35).
What are the key properties of 2-[[benzenesulfonyl(benzyl)amino]methyl]-3-(benzylamino)-3-(4-chlorophenyl)propanoic acid?
2-[[benzenesulfonyl(benzyl)amino]methyl]-3-(benzylamino)-3-(4-chlorophenyl)propanoic acid has a molecular weight of 549.09 g/mol, XLogP of 5.76, 12 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[benzenesulfonyl(benzyl)amino]methyl]-3-(benzylamino)-3-(4-chlorophenyl)propanoic acid is sourced from PubChem (CID 3851848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).