2-[(4-butoxyphenyl)sulfonylamino]-5-[[3-[(2-chlorophenyl)methoxy]phenyl]methylamino]benzoic acid

C31H31ClN2O6S — CID 45275833

IUPAC2-[(4-butoxyphenyl)sulfonylamino]-5-[[3-[(2-chlorophenyl)methoxy]phenyl]methylamino]benzoic acid
SMILESCCCCOc1ccc(S(=O)(=O)Nc2ccc(NCc3cccc(OCc4ccccc4Cl)c3)cc2C(=O)O)cc1
InChIInChI=1S/C31H31ClN2O6S/c1-2-3-17-39-25-12-14-27(15-13-25)41(37,38)34-30-16-11-24(19-28(30)31(35)36)33-20-22-7-6-9-26(18-22)40-21-23-8-4-5-10-29(23)32/h4-16,18-19,33-34H,2-3,17,20-21H2,1H3,(H,35,36)
InChIKeyPEUJNJPAISTDCK-UHFFFAOYSA-N
MW595.12 g/mol
LogP7.21
Rot. Bonds14

About 2-[(4-butoxyphenyl)sulfonylamino]-5-[[3-[(2-chlorophenyl)methoxy]phenyl]methylamino]benzoic acid

2-[(4-butoxyphenyl)sulfonylamino]-5-[[3-[(2-chlorophenyl)methoxy]phenyl]methylamino]benzoic acid (PubChem CID 45275833) has the molecular formula C31H31ClN2O6S and a molecular weight of 595.12 g/mol. Its IUPAC name is 2-[(4-butoxyphenyl)sulfonylamino]-5-[[3-[(2-chlorophenyl)methoxy]phenyl]methylamino]benzoic acid.

Molecular Properties

Compound Name2-[(4-butoxyphenyl)sulfonylamino]-5-[[3-[(2-chlorophenyl)methoxy]phenyl]methylamino]benzoic acid
PubChem CID45275833
Molecular FormulaC31H31ClN2O6S
Molecular Weight595.12 g/mol
Exact Mass594.16
IUPAC Name2-[(4-butoxyphenyl)sulfonylamino]-5-[[3-[(2-chlorophenyl)methoxy]phenyl]methylamino]benzoic acid
SMILESCCCCOc1ccc(S(=O)(=O)Nc2ccc(NCc3cccc(OCc4ccccc4Cl)c3)cc2C(=O)O)cc1
InChIInChI=1S/C31H31ClN2O6S/c1-2-3-17-39-25-12-14-27(15-13-25)41(37,38)34-30-16-11-24(19-28(30)31(35)36)33-20-22-7-6-9-26(18-22)40-21-23-8-4-5-10-29(23)32/h4-16,18-19,33-34H,2-3,17,20-21H2,1H3,(H,35,36)
InChIKeyPEUJNJPAISTDCK-UHFFFAOYSA-N
XLogP7.21
TPSA113.96 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500595.12
LogP ≤ 57.21
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

2-[(4-butoxyphenyl)sulfonylamino]-5-[3-[(2,3-difluorophenyl)methylamino]phenoxy]benzoic acid
CID 44515682
N-[(3-butoxyphenyl)methyl]-4-(2-phenoxyethoxy)aniline
CID 54799934
4-(benzenesulfonamido)-N-[(3-butoxyphenyl)methyl]benzamide
CID 60517147
5-chloro-2-[(4-chlorophenyl)sulfonylamino]-N-(4-hexoxyphenyl)benzamide
CID 22646312
3-chloro-4-methyl-N-[[3-(2-phenoxyethoxy)phenyl]methyl]aniline
CID 54797591
N-[(3-butoxyphenyl)methyl]-3-chloroaniline
CID 39394943
N-[[3-[(2-chlorophenyl)methoxy]phenyl]methyl]ethanamine;hydrochloride
CID 17290789
2-[(4-butylphenyl)sulfonylamino]-5-[[4-(2-methoxyphenoxy)phenyl]sulfonylamino]benzoic acid
CID 45274237
4-butoxy-N-[(2-chlorophenyl)methyl]aniline
CID 54798799
2-[[3-[(2-chlorophenyl)methoxy]phenyl]methylamino]acetic acid
CID 66527638
N-[[3-[(2-chlorophenyl)methoxy]phenyl]methyl]-2-methylpropan-2-amine
CID 4721454
4-hexoxy-N-[[3-(2-phenylethoxy)phenyl]methyl]aniline
CID 54798860

Frequently Asked Questions

What is the IUPAC name of 2-[(4-butoxyphenyl)sulfonylamino]-5-[[3-[(2-chlorophenyl)methoxy]phenyl]methylamino]benzoic acid?
The IUPAC name of 2-[(4-butoxyphenyl)sulfonylamino]-5-[[3-[(2-chlorophenyl)methoxy]phenyl]methylamino]benzoic acid (CID 45275833) is 2-[(4-butoxyphenyl)sulfonylamino]-5-[[3-[(2-chlorophenyl)methoxy]phenyl]methylamino]benzoic acid.
What is the SMILES notation for 2-[(4-butoxyphenyl)sulfonylamino]-5-[[3-[(2-chlorophenyl)methoxy]phenyl]methylamino]benzoic acid?
The canonical SMILES for 2-[(4-butoxyphenyl)sulfonylamino]-5-[[3-[(2-chlorophenyl)methoxy]phenyl]methylamino]benzoic acid is CCCCOc1ccc(S(=O)(=O)Nc2ccc(NCc3cccc(OCc4ccccc4Cl)c3)cc2C(=O)O)cc1.
What is the InChIKey of 2-[(4-butoxyphenyl)sulfonylamino]-5-[[3-[(2-chlorophenyl)methoxy]phenyl]methylamino]benzoic acid?
The InChIKey is PEUJNJPAISTDCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H31ClN2O6S/c1-2-3-17-39-25-12-14-27(15-13-25)41(37,38)34-30-16-11-24(19-28(30)31(35)36)33-20-22-7-6-9-26(18-22)40-21-23-8-4-5-10-29(23)32/h4-16,18-19,33-34H,2-3,17,20-21H2,1H3,(H,35,36).
What are the key properties of 2-[(4-butoxyphenyl)sulfonylamino]-5-[[3-[(2-chlorophenyl)methoxy]phenyl]methylamino]benzoic acid?
2-[(4-butoxyphenyl)sulfonylamino]-5-[[3-[(2-chlorophenyl)methoxy]phenyl]methylamino]benzoic acid has a molecular weight of 595.12 g/mol, XLogP of 7.21, 14 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-butoxyphenyl)sulfonylamino]-5-[[3-[(2-chlorophenyl)methoxy]phenyl]methylamino]benzoic acid is sourced from PubChem (CID 45275833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).