2-(N-(4-acetamidophenyl)sulfonyl-2-chloro-5-nitroanilino)acetic acid

C16H14ClN3O7S — CID 50889737

IUPAC2-(N-(4-acetamidophenyl)sulfonyl-2-chloro-5-nitroanilino)acetic acid
SMILESCC(=O)Nc1ccc(S(=O)(=O)N(CC(=O)O)c2cc([N+](=O)[O-])ccc2Cl)cc1
InChIInChI=1S/C16H14ClN3O7S/c1-10(21)18-11-2-5-13(6-3-11)28(26,27)19(9-16(22)23)15-8-12(20(24)25)4-7-14(15)17/h2-8H,9H2,1H3,(H,18,21)(H,22,23)
InChIKeyYTUYTODCRZXVSY-UHFFFAOYSA-N
MW427.82 g/mol
LogP2.49
Rot. Bonds7

About 2-(N-(4-acetamidophenyl)sulfonyl-2-chloro-5-nitroanilino)acetic acid

2-(N-(4-acetamidophenyl)sulfonyl-2-chloro-5-nitroanilino)acetic acid (PubChem CID 50889737) has the molecular formula C16H14ClN3O7S and a molecular weight of 427.82 g/mol. Its IUPAC name is 2-(N-(4-acetamidophenyl)sulfonyl-2-chloro-5-nitroanilino)acetic acid.

Molecular Properties

Compound Name2-(N-(4-acetamidophenyl)sulfonyl-2-chloro-5-nitroanilino)acetic acid
PubChem CID50889737
Molecular FormulaC16H14ClN3O7S
Molecular Weight427.82 g/mol
Exact Mass427.02
IUPAC Name2-(N-(4-acetamidophenyl)sulfonyl-2-chloro-5-nitroanilino)acetic acid
SMILESCC(=O)Nc1ccc(S(=O)(=O)N(CC(=O)O)c2cc([N+](=O)[O-])ccc2Cl)cc1
InChIInChI=1S/C16H14ClN3O7S/c1-10(21)18-11-2-5-13(6-3-11)28(26,27)19(9-16(22)23)15-8-12(20(24)25)4-7-14(15)17/h2-8H,9H2,1H3,(H,18,21)(H,22,23)
InChIKeyYTUYTODCRZXVSY-UHFFFAOYSA-N
XLogP2.49
TPSA146.92 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.82
LogP ≤ 52.49
H-Bond Donors ≤ 52
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

2-(N-(4-acetamidophenyl)sulfonyl-2,3-dichloroanilino)acetic acid
CID 50889512
2-(2,3-dichloro-N-(4-nitrophenyl)sulfonylanilino)acetic acid
CID 100529092
methyl 2-(2-chloro-N-(4-fluorophenyl)sulfonyl-5-nitroanilino)acetate
CID 50894037
2-(N-(4-acetamidophenyl)sulfonyl-2,6-dichloroanilino)acetic acid
CID 50889394
N-[4-[ethyl-(2-methoxy-5-nitrophenyl)sulfamoyl]phenyl]acetamide
CID 100500433
N-(2-chloro-5-nitrophenyl)-4-fluoro-N-(2-hydrazinyl-2-oxoethyl)benzenesulfonamide
CID 50894131
2-(4-chloro-2-methyl-N-(4-nitrophenyl)sulfonylanilino)acetic acid
CID 100527380
4-(2-chloro-N-(4-fluorophenyl)sulfonyl-5-nitroanilino)butanoic acid
CID 50894193
2-(2-methoxy-N-(4-methylphenyl)sulfonyl-5-nitroanilino)acetic acid
CID 28590072
(3R)-3-[(4-acetamidophenyl)sulfonylamino]-3-(2-chloro-5-nitrophenyl)propanoic acid
CID 42554627
3-(2-chloro-N-(2,5-dichlorophenyl)sulfonyl-5-nitroanilino)propanoic acid
CID 50894227
2-(2-chloro-N-methylsulfonyl-5-nitroanilino)acetamide
CID 50893899

Frequently Asked Questions

What is the IUPAC name of 2-(N-(4-acetamidophenyl)sulfonyl-2-chloro-5-nitroanilino)acetic acid?
The IUPAC name of 2-(N-(4-acetamidophenyl)sulfonyl-2-chloro-5-nitroanilino)acetic acid (CID 50889737) is 2-(N-(4-acetamidophenyl)sulfonyl-2-chloro-5-nitroanilino)acetic acid.
What is the SMILES notation for 2-(N-(4-acetamidophenyl)sulfonyl-2-chloro-5-nitroanilino)acetic acid?
The canonical SMILES for 2-(N-(4-acetamidophenyl)sulfonyl-2-chloro-5-nitroanilino)acetic acid is CC(=O)Nc1ccc(S(=O)(=O)N(CC(=O)O)c2cc([N+](=O)[O-])ccc2Cl)cc1.
What is the InChIKey of 2-(N-(4-acetamidophenyl)sulfonyl-2-chloro-5-nitroanilino)acetic acid?
The InChIKey is YTUYTODCRZXVSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14ClN3O7S/c1-10(21)18-11-2-5-13(6-3-11)28(26,27)19(9-16(22)23)15-8-12(20(24)25)4-7-14(15)17/h2-8H,9H2,1H3,(H,18,21)(H,22,23).
What are the key properties of 2-(N-(4-acetamidophenyl)sulfonyl-2-chloro-5-nitroanilino)acetic acid?
2-(N-(4-acetamidophenyl)sulfonyl-2-chloro-5-nitroanilino)acetic acid has a molecular weight of 427.82 g/mol, XLogP of 2.49, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(N-(4-acetamidophenyl)sulfonyl-2-chloro-5-nitroanilino)acetic acid is sourced from PubChem (CID 50889737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).