(3R)-3-[(4-acetamidophenyl)sulfonylamino]-3-(2-chloro-5-nitrophenyl)propanoic acid

C17H16ClN3O7S — CID 42554627

IUPAC(3R)-3-[(4-acetamidophenyl)sulfonylamino]-3-(2-chloro-5-nitrophenyl)propanoic acid
SMILESCC(=O)Nc1ccc(S(=O)(=O)N[C@H](CC(=O)O)c2cc([N+](=O)[O-])ccc2Cl)cc1
InChIInChI=1S/C17H16ClN3O7S/c1-10(22)19-11-2-5-13(6-3-11)29(27,28)20-16(9-17(23)24)14-8-12(21(25)26)4-7-15(14)18/h2-8,16,20H,9H2,1H3,(H,19,22)(H,23,24)/t16-/m1/s1
InChIKeyYYQJXVSXPDWHDZ-MRXNPFEDSA-N
MW441.85 g/mol
LogP2.70
Rot. Bonds8

About (3R)-3-[(4-acetamidophenyl)sulfonylamino]-3-(2-chloro-5-nitrophenyl)propanoic acid

(3R)-3-[(4-acetamidophenyl)sulfonylamino]-3-(2-chloro-5-nitrophenyl)propanoic acid (PubChem CID 42554627) has the molecular formula C17H16ClN3O7S and a molecular weight of 441.85 g/mol. Its IUPAC name is (3R)-3-[(4-acetamidophenyl)sulfonylamino]-3-(2-chloro-5-nitrophenyl)propanoic acid.

Molecular Properties

Compound Name(3R)-3-[(4-acetamidophenyl)sulfonylamino]-3-(2-chloro-5-nitrophenyl)propanoic acid
PubChem CID42554627
Molecular FormulaC17H16ClN3O7S
Molecular Weight441.85 g/mol
Exact Mass441.04
IUPAC Name(3R)-3-[(4-acetamidophenyl)sulfonylamino]-3-(2-chloro-5-nitrophenyl)propanoic acid
SMILESCC(=O)Nc1ccc(S(=O)(=O)N[C@H](CC(=O)O)c2cc([N+](=O)[O-])ccc2Cl)cc1
InChIInChI=1S/C17H16ClN3O7S/c1-10(22)19-11-2-5-13(6-3-11)29(27,28)20-16(9-17(23)24)14-8-12(21(25)26)4-7-15(14)18/h2-8,16,20H,9H2,1H3,(H,19,22)(H,23,24)/t16-/m1/s1
InChIKeyYYQJXVSXPDWHDZ-MRXNPFEDSA-N
XLogP2.70
TPSA155.71 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.85
LogP ≤ 52.70
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-[4-[2-(2-chloro-4-nitroanilino)ethylsulfamoyl]phenyl]acetamide
CID 2919957
(3S)-3-[(4-chloro-3-nitrophenyl)sulfonylamino]-3-(2-chlorophenyl)propanoic acid
CID 41259141
2-(N-(4-acetamidophenyl)sulfonyl-2-chloro-5-nitroanilino)acetic acid
CID 50889737
3-(2-chloro-5-nitrophenyl)-3-[(2-phenylacetyl)amino]propanoic acid
CID 4915880
N-[4-[[(2S)-butan-2-yl]sulfamoyl]phenyl]-2-chloro-4-nitrobenzamide
CID 1306199
3-[(4-chloro-3-nitrophenyl)sulfonylamino]-3-phenylpropanoic acid
CID 4663322
(3S)-3-(2-chloro-5-nitrophenyl)-3-[(3-fluorobenzoyl)amino]propanoic acid
CID 7319511
3-[(4-acetamidophenyl)sulfonylamino]-3-(4-propan-2-yloxyphenyl)propanoic acid
CID 3237642
(3R)-3-[(4-acetamidophenyl)sulfonylamino]-3-(4-propan-2-yloxyphenyl)propanoic acid
CID 1262069
(3S)-4,4-dimethyl-3-[(4-nitrophenyl)sulfonylamino]pentanoic acid
CID 101137956
N-[4-[1-(3,4-dichlorophenyl)ethylsulfamoyl]phenyl]acetamide
CID 42999054
(3R)-3-[(4-acetamidophenyl)sulfonylamino]-3-(4-propoxyphenyl)propanoic acid
CID 7044809

Frequently Asked Questions

What is the IUPAC name of (3R)-3-[(4-acetamidophenyl)sulfonylamino]-3-(2-chloro-5-nitrophenyl)propanoic acid?
The IUPAC name of (3R)-3-[(4-acetamidophenyl)sulfonylamino]-3-(2-chloro-5-nitrophenyl)propanoic acid (CID 42554627) is (3R)-3-[(4-acetamidophenyl)sulfonylamino]-3-(2-chloro-5-nitrophenyl)propanoic acid.
What is the SMILES notation for (3R)-3-[(4-acetamidophenyl)sulfonylamino]-3-(2-chloro-5-nitrophenyl)propanoic acid?
The canonical SMILES for (3R)-3-[(4-acetamidophenyl)sulfonylamino]-3-(2-chloro-5-nitrophenyl)propanoic acid is CC(=O)Nc1ccc(S(=O)(=O)N[C@H](CC(=O)O)c2cc([N+](=O)[O-])ccc2Cl)cc1.
What is the InChIKey of (3R)-3-[(4-acetamidophenyl)sulfonylamino]-3-(2-chloro-5-nitrophenyl)propanoic acid?
The InChIKey is YYQJXVSXPDWHDZ-MRXNPFEDSA-N. The full InChI is InChI=1S/C17H16ClN3O7S/c1-10(22)19-11-2-5-13(6-3-11)29(27,28)20-16(9-17(23)24)14-8-12(21(25)26)4-7-15(14)18/h2-8,16,20H,9H2,1H3,(H,19,22)(H,23,24)/t16-/m1/s1.
What are the key properties of (3R)-3-[(4-acetamidophenyl)sulfonylamino]-3-(2-chloro-5-nitrophenyl)propanoic acid?
(3R)-3-[(4-acetamidophenyl)sulfonylamino]-3-(2-chloro-5-nitrophenyl)propanoic acid has a molecular weight of 441.85 g/mol, XLogP of 2.70, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-[(4-acetamidophenyl)sulfonylamino]-3-(2-chloro-5-nitrophenyl)propanoic acid is sourced from PubChem (CID 42554627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).