4-(4-chloro-3-methyl-N-(3-nitrophenyl)sulfonylanilino)butanoic acid

C17H17ClN2O6S — CID 50895569

IUPAC4-(4-chloro-3-methyl-N-(3-nitrophenyl)sulfonylanilino)butanoic acid
SMILESCc1cc(N(CCCC(=O)O)S(=O)(=O)c2cccc([N+](=O)[O-])c2)ccc1Cl
InChIInChI=1S/C17H17ClN2O6S/c1-12-10-13(7-8-16(12)18)19(9-3-6-17(21)22)27(25,26)15-5-2-4-14(11-15)20(23)24/h2,4-5,7-8,10-11H,3,6,9H2,1H3,(H,21,22)
InChIKeyOOYUKLSUBSHVOQ-UHFFFAOYSA-N
MW412.85 g/mol
LogP3.62
Rot. Bonds8

About 4-(4-chloro-3-methyl-N-(3-nitrophenyl)sulfonylanilino)butanoic acid

4-(4-chloro-3-methyl-N-(3-nitrophenyl)sulfonylanilino)butanoic acid (PubChem CID 50895569) has the molecular formula C17H17ClN2O6S and a molecular weight of 412.85 g/mol. Its IUPAC name is 4-(4-chloro-3-methyl-N-(3-nitrophenyl)sulfonylanilino)butanoic acid.

Molecular Properties

Compound Name4-(4-chloro-3-methyl-N-(3-nitrophenyl)sulfonylanilino)butanoic acid
PubChem CID50895569
Molecular FormulaC17H17ClN2O6S
Molecular Weight412.85 g/mol
Exact Mass412.05
IUPAC Name4-(4-chloro-3-methyl-N-(3-nitrophenyl)sulfonylanilino)butanoic acid
SMILESCc1cc(N(CCCC(=O)O)S(=O)(=O)c2cccc([N+](=O)[O-])c2)ccc1Cl
InChIInChI=1S/C17H17ClN2O6S/c1-12-10-13(7-8-16(12)18)19(9-3-6-17(21)22)27(25,26)15-5-2-4-14(11-15)20(23)24/h2,4-5,7-8,10-11H,3,6,9H2,1H3,(H,21,22)
InChIKeyOOYUKLSUBSHVOQ-UHFFFAOYSA-N
XLogP3.62
TPSA117.82 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.85
LogP ≤ 53.62
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

4-(N-(3-nitrophenyl)sulfonylanilino)butanoic acid
CID 50889630
4-(3-methoxy-N-(3-nitrophenyl)sulfonylanilino)butanoic acid
CID 50891561
3-(4-chloro-N-(4-fluorophenyl)sulfonyl-3-methylanilino)propanoic acid
CID 50895710
3-(2,4,6-trimethyl-N-(3-nitrophenyl)sulfonylanilino)propanoic acid
CID 50892323
4-(N-(3,4-dichlorophenyl)sulfonylanilino)butanoic acid
CID 50889582
3-[N-(3-nitrophenyl)sulfonyl-3-(trifluoromethyl)anilino]propanoic acid
CID 50893225
4-(2-chloro-N-(4-fluorophenyl)sulfonyl-5-nitroanilino)butanoic acid
CID 50894193
4-(2,5-dimethoxy-N-(3-nitrophenyl)sulfonylanilino)butanoic acid
CID 50895169
3-(4-bromo-2-chloro-N-(3-nitrophenyl)sulfonylanilino)propanoic acid
CID 50893387
methyl 2-(3,4-dichloro-N-(3-nitrophenyl)sulfonylanilino)acetate
CID 100523624
methyl 2-(3,4-dimethyl-N-(3-nitrophenyl)sulfonylanilino)acetate
CID 100520692
2-(3,5-dichloro-N-(3-nitrophenyl)sulfonylanilino)acetic acid
CID 50892507

Frequently Asked Questions

What is the IUPAC name of 4-(4-chloro-3-methyl-N-(3-nitrophenyl)sulfonylanilino)butanoic acid?
The IUPAC name of 4-(4-chloro-3-methyl-N-(3-nitrophenyl)sulfonylanilino)butanoic acid (CID 50895569) is 4-(4-chloro-3-methyl-N-(3-nitrophenyl)sulfonylanilino)butanoic acid.
What is the SMILES notation for 4-(4-chloro-3-methyl-N-(3-nitrophenyl)sulfonylanilino)butanoic acid?
The canonical SMILES for 4-(4-chloro-3-methyl-N-(3-nitrophenyl)sulfonylanilino)butanoic acid is Cc1cc(N(CCCC(=O)O)S(=O)(=O)c2cccc([N+](=O)[O-])c2)ccc1Cl.
What is the InChIKey of 4-(4-chloro-3-methyl-N-(3-nitrophenyl)sulfonylanilino)butanoic acid?
The InChIKey is OOYUKLSUBSHVOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17ClN2O6S/c1-12-10-13(7-8-16(12)18)19(9-3-6-17(21)22)27(25,26)15-5-2-4-14(11-15)20(23)24/h2,4-5,7-8,10-11H,3,6,9H2,1H3,(H,21,22).
What are the key properties of 4-(4-chloro-3-methyl-N-(3-nitrophenyl)sulfonylanilino)butanoic acid?
4-(4-chloro-3-methyl-N-(3-nitrophenyl)sulfonylanilino)butanoic acid has a molecular weight of 412.85 g/mol, XLogP of 3.62, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-chloro-3-methyl-N-(3-nitrophenyl)sulfonylanilino)butanoic acid is sourced from PubChem (CID 50895569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).