2-(4-chloro-2-methyl-N-(4-nitrophenyl)sulfonylanilino)acetic acid

C15H13ClN2O6S — CID 100527380

IUPAC2-(4-chloro-2-methyl-N-(4-nitrophenyl)sulfonylanilino)acetic acid
SMILESCc1cc(Cl)ccc1N(CC(=O)O)S(=O)(=O)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C15H13ClN2O6S/c1-10-8-11(16)2-7-14(10)17(9-15(19)20)25(23,24)13-5-3-12(4-6-13)18(21)22/h2-8H,9H2,1H3,(H,19,20)
InChIKeyRVCZHGJBCXDNIC-UHFFFAOYSA-N
MW384.80 g/mol
LogP2.84
Rot. Bonds6

About 2-(4-chloro-2-methyl-N-(4-nitrophenyl)sulfonylanilino)acetic acid

2-(4-chloro-2-methyl-N-(4-nitrophenyl)sulfonylanilino)acetic acid (PubChem CID 100527380) has the molecular formula C15H13ClN2O6S and a molecular weight of 384.80 g/mol. Its IUPAC name is 2-(4-chloro-2-methyl-N-(4-nitrophenyl)sulfonylanilino)acetic acid.

Molecular Properties

Compound Name2-(4-chloro-2-methyl-N-(4-nitrophenyl)sulfonylanilino)acetic acid
PubChem CID100527380
Molecular FormulaC15H13ClN2O6S
Molecular Weight384.80 g/mol
Exact Mass384.02
IUPAC Name2-(4-chloro-2-methyl-N-(4-nitrophenyl)sulfonylanilino)acetic acid
SMILESCc1cc(Cl)ccc1N(CC(=O)O)S(=O)(=O)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C15H13ClN2O6S/c1-10-8-11(16)2-7-14(10)17(9-15(19)20)25(23,24)13-5-3-12(4-6-13)18(21)22/h2-8H,9H2,1H3,(H,19,20)
InChIKeyRVCZHGJBCXDNIC-UHFFFAOYSA-N
XLogP2.84
TPSA117.82 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.80
LogP ≤ 52.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-(benzenesulfonyl)-4-chloro-2-methylanilino]-N-(2-methoxy-5-nitrophenyl)acetamide
CID 126147020
2-(2,3-dichloro-N-(4-nitrophenyl)sulfonylanilino)acetic acid
CID 100529092
2-(2-methyl-N-(3-nitrophenyl)sulfonylanilino)acetic acid
CID 50890046
3-[N-(benzenesulfonyl)-2-methyl-4-nitroanilino]propanoic acid
CID 50894165
2-[N-(benzenesulfonyl)-5-chloro-2-methylanilino]acetic acid
CID 872896
methyl 2-(2-methyl-N-(4-methylphenyl)sulfonyl-4-nitroanilino)acetate
CID 50894197
2-(N-(4-acetamidophenyl)sulfonyl-2-chloro-5-nitroanilino)acetic acid
CID 50889737
2-(2-methoxy-N-(4-methylphenyl)sulfonyl-5-nitroanilino)acetic acid
CID 28590072
N-(4-chloro-2-methylphenyl)-3-nitro-N-prop-2-enylbenzenesulfonamide
CID 100522140
2-(N-(4-bromophenyl)sulfonyl-2,4-dichloroanilino)acetic acid
CID 50892250
2-[N-(benzenesulfonyl)-4-chloro-2-methylanilino]-N,N-dibenzylacetamide
CID 30170000
ethyl 2-(4-chloro-N-(4-fluorophenyl)sulfonyl-2-methylanilino)acetate
CID 100503333

Frequently Asked Questions

What is the IUPAC name of 2-(4-chloro-2-methyl-N-(4-nitrophenyl)sulfonylanilino)acetic acid?
The IUPAC name of 2-(4-chloro-2-methyl-N-(4-nitrophenyl)sulfonylanilino)acetic acid (CID 100527380) is 2-(4-chloro-2-methyl-N-(4-nitrophenyl)sulfonylanilino)acetic acid.
What is the SMILES notation for 2-(4-chloro-2-methyl-N-(4-nitrophenyl)sulfonylanilino)acetic acid?
The canonical SMILES for 2-(4-chloro-2-methyl-N-(4-nitrophenyl)sulfonylanilino)acetic acid is Cc1cc(Cl)ccc1N(CC(=O)O)S(=O)(=O)c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of 2-(4-chloro-2-methyl-N-(4-nitrophenyl)sulfonylanilino)acetic acid?
The InChIKey is RVCZHGJBCXDNIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13ClN2O6S/c1-10-8-11(16)2-7-14(10)17(9-15(19)20)25(23,24)13-5-3-12(4-6-13)18(21)22/h2-8H,9H2,1H3,(H,19,20).
What are the key properties of 2-(4-chloro-2-methyl-N-(4-nitrophenyl)sulfonylanilino)acetic acid?
2-(4-chloro-2-methyl-N-(4-nitrophenyl)sulfonylanilino)acetic acid has a molecular weight of 384.80 g/mol, XLogP of 2.84, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chloro-2-methyl-N-(4-nitrophenyl)sulfonylanilino)acetic acid is sourced from PubChem (CID 100527380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).