(2S)-2-[chloromethyl-(4-methylphenyl)sulfonylamino]-3-phenylpropanoic acid

C17H18ClNO4S — CID 67737076

IUPAC(2S)-2-[chloromethyl-(4-methylphenyl)sulfonylamino]-3-phenylpropanoic acid
SMILESCc1ccc(S(=O)(=O)N(CCl)[C@@H](Cc2ccccc2)C(=O)O)cc1
InChIInChI=1S/C17H18ClNO4S/c1-13-7-9-15(10-8-13)24(22,23)19(12-18)16(17(20)21)11-14-5-3-2-4-6-14/h2-10,16H,11-12H2,1H3,(H,20,21)/t16-/m0/s1
InChIKeySWYGYFXPZDYMCG-INIZCTEOSA-N
MW367.85 g/mol
LogP2.88
Rot. Bonds7

About (2S)-2-[chloromethyl-(4-methylphenyl)sulfonylamino]-3-phenylpropanoic acid

(2S)-2-[chloromethyl-(4-methylphenyl)sulfonylamino]-3-phenylpropanoic acid (PubChem CID 67737076) has the molecular formula C17H18ClNO4S and a molecular weight of 367.85 g/mol. Its IUPAC name is (2S)-2-[chloromethyl-(4-methylphenyl)sulfonylamino]-3-phenylpropanoic acid.

Molecular Properties

Compound Name(2S)-2-[chloromethyl-(4-methylphenyl)sulfonylamino]-3-phenylpropanoic acid
PubChem CID67737076
Molecular FormulaC17H18ClNO4S
Molecular Weight367.85 g/mol
Exact Mass367.06
IUPAC Name(2S)-2-[chloromethyl-(4-methylphenyl)sulfonylamino]-3-phenylpropanoic acid
SMILESCc1ccc(S(=O)(=O)N(CCl)[C@@H](Cc2ccccc2)C(=O)O)cc1
InChIInChI=1S/C17H18ClNO4S/c1-13-7-9-15(10-8-13)24(22,23)19(12-18)16(17(20)21)11-14-5-3-2-4-6-14/h2-10,16H,11-12H2,1H3,(H,20,21)/t16-/m0/s1
InChIKeySWYGYFXPZDYMCG-INIZCTEOSA-N
XLogP2.88
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.85
LogP ≤ 52.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}

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Related Compounds

(2S)-2-[benzyl-(4-methylphenyl)sulfonylamino]-3-phenylpropanoic acid
CID 11825728
N-benzyl-4-methyl-N-(3-methyl-1-phenylbut-3-en-2-yl)benzenesulfonamide
CID 14811520
2-[(4-methylphenyl)sulfonyl-(2-methylprop-1-enyl)amino]-3-phenylpropanoate
CID 57373221
(2S)-2-[bis-(4-methylphenyl)sulfonylamino]-3-(4-hydroxyphenyl)propanoic acid
CID 69075397
(2R)-2-[(4-chlorophenyl)sulfonyl-methylamino]-3-phenylpropanoic acid
CID 125045124
(2S)-2-[[(2S)-2-[methyl-(4-methylphenyl)sulfonylamino]-3-phenylpropanoyl]amino]-3-phenylpropanoic acid
CID 69493089
3-(3,5-dimethylphenyl)-2-[methyl-(4-methylphenyl)sulfonylamino]propanoic acid
CID 133241584
N-(chloromethyl)-4-methyl-N-phenylbenzenesulfonamide
CID 69007007
CID 160513351
CID 160513351
N-benzyl-N-[(2S,3R)-3-hydroxy-1-phenylpent-4-yn-2-yl]-4-methylbenzenesulfonamide
CID 10971835
(2S)-2-[ethyl-(4-methylphenyl)sulfonylamino]propanoic acid
CID 67639025
(2S)-2-amino-3-phenylpropanoic acid;4-methylbenzenesulfonic acid
CID 13000996

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[chloromethyl-(4-methylphenyl)sulfonylamino]-3-phenylpropanoic acid?
The IUPAC name of (2S)-2-[chloromethyl-(4-methylphenyl)sulfonylamino]-3-phenylpropanoic acid (CID 67737076) is (2S)-2-[chloromethyl-(4-methylphenyl)sulfonylamino]-3-phenylpropanoic acid.
What is the SMILES notation for (2S)-2-[chloromethyl-(4-methylphenyl)sulfonylamino]-3-phenylpropanoic acid?
The canonical SMILES for (2S)-2-[chloromethyl-(4-methylphenyl)sulfonylamino]-3-phenylpropanoic acid is Cc1ccc(S(=O)(=O)N(CCl)[C@@H](Cc2ccccc2)C(=O)O)cc1.
What is the InChIKey of (2S)-2-[chloromethyl-(4-methylphenyl)sulfonylamino]-3-phenylpropanoic acid?
The InChIKey is SWYGYFXPZDYMCG-INIZCTEOSA-N. The full InChI is InChI=1S/C17H18ClNO4S/c1-13-7-9-15(10-8-13)24(22,23)19(12-18)16(17(20)21)11-14-5-3-2-4-6-14/h2-10,16H,11-12H2,1H3,(H,20,21)/t16-/m0/s1.
What are the key properties of (2S)-2-[chloromethyl-(4-methylphenyl)sulfonylamino]-3-phenylpropanoic acid?
(2S)-2-[chloromethyl-(4-methylphenyl)sulfonylamino]-3-phenylpropanoic acid has a molecular weight of 367.85 g/mol, XLogP of 2.88, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[chloromethyl-(4-methylphenyl)sulfonylamino]-3-phenylpropanoic acid is sourced from PubChem (CID 67737076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).