2-[(4-butylphenyl)sulfonylamino]-5-[[4-(2-methoxyphenoxy)phenyl]sulfonylamino]benzoic acid

C30H30N2O8S2 — CID 45274237

IUPAC2-[(4-butylphenyl)sulfonylamino]-5-[[4-(2-methoxyphenoxy)phenyl]sulfonylamino]benzoic acid
SMILESCCCCc1ccc(S(=O)(=O)Nc2ccc(NS(=O)(=O)c3ccc(Oc4ccccc4OC)cc3)cc2C(=O)O)cc1
InChIInChI=1S/C30H30N2O8S2/c1-3-4-7-21-10-15-24(16-11-21)42(37,38)32-27-19-12-22(20-26(27)30(33)34)31-41(35,36)25-17-13-23(14-18-25)40-29-9-6-5-8-28(29)39-2/h5-6,8-20,31-32H,3-4,7H2,1-2H3,(H,33,34)
InChIKeyLUUDYWBRNNZRSJ-UHFFFAOYSA-N
MW610.71 g/mol
LogP6.13
Rot. Bonds13

About 2-[(4-butylphenyl)sulfonylamino]-5-[[4-(2-methoxyphenoxy)phenyl]sulfonylamino]benzoic acid

2-[(4-butylphenyl)sulfonylamino]-5-[[4-(2-methoxyphenoxy)phenyl]sulfonylamino]benzoic acid (PubChem CID 45274237) has the molecular formula C30H30N2O8S2 and a molecular weight of 610.71 g/mol. Its IUPAC name is 2-[(4-butylphenyl)sulfonylamino]-5-[[4-(2-methoxyphenoxy)phenyl]sulfonylamino]benzoic acid.

Molecular Properties

Compound Name2-[(4-butylphenyl)sulfonylamino]-5-[[4-(2-methoxyphenoxy)phenyl]sulfonylamino]benzoic acid
PubChem CID45274237
Molecular FormulaC30H30N2O8S2
Molecular Weight610.71 g/mol
Exact Mass610.14
IUPAC Name2-[(4-butylphenyl)sulfonylamino]-5-[[4-(2-methoxyphenoxy)phenyl]sulfonylamino]benzoic acid
SMILESCCCCc1ccc(S(=O)(=O)Nc2ccc(NS(=O)(=O)c3ccc(Oc4ccccc4OC)cc3)cc2C(=O)O)cc1
InChIInChI=1S/C30H30N2O8S2/c1-3-4-7-21-10-15-24(16-11-21)42(37,38)32-27-19-12-22(20-26(27)30(33)34)31-41(35,36)25-17-13-23(14-18-25)40-29-9-6-5-8-28(29)39-2/h5-6,8-20,31-32H,3-4,7H2,1-2H3,(H,33,34)
InChIKeyLUUDYWBRNNZRSJ-UHFFFAOYSA-N
XLogP6.13
TPSA148.10 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500610.71
LogP ≤ 56.13
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'sulfonamide_D(2)', 'substructure': 'N/A'}

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Related Compounds

2-[(4-hexylphenyl)sulfonylamino]-4,5-dimethoxybenzoic acid
CID 84552363
2-[(4-butylphenyl)sulfonylamino]-5-[[4-[3-carboxy-4-[[4-(2-methoxyethyl)phenyl]sulfonylamino]anilino]-4-oxobutanoyl]amino]benzoic acid
CID 171922028
2-[2-[4-[(4-butylphenyl)sulfonylamino]phenyl]ethyl]benzoic acid
CID 68690589
2-[(4-butylphenyl)sulfonylamino]benzamide
CID 3869387
2-[2-[3-[(4-butylphenyl)sulfonylamino]phenyl]ethyl]benzoic acid;2-[2-[3-[(3-methoxyphenyl)sulfonylamino]phenyl]ethyl]benzoic acid
CID 158194945
5-[(4-butylphenyl)sulfamoyl]-2-hydroxybenzoic acid
CID 2133735
2-[[4-[2-(4-phenoxy-2-propylphenoxy)ethyl]phenyl]sulfonylamino]benzoic acid
CID 59263291
4-bromo-N-[4-(2-methoxyphenoxy)phenyl]benzenesulfonamide
CID 1218218
N-(4-butylphenyl)-3-iodo-4-methoxybenzenesulfonamide
CID 2975745
3-[2-[4-[(4-butylphenyl)sulfonylamino]phenyl]ethyl]benzoic acid
CID 68688780
1-(4-butylphenyl)-3-[4-[(4-methoxyphenyl)sulfamoyl]phenyl]thiourea
CID 19678912
N-[4-(2-chlorophenoxy)phenyl]-4-(2-methoxyphenoxy)benzenesulfonamide
CID 3539405

Frequently Asked Questions

What is the IUPAC name of 2-[(4-butylphenyl)sulfonylamino]-5-[[4-(2-methoxyphenoxy)phenyl]sulfonylamino]benzoic acid?
The IUPAC name of 2-[(4-butylphenyl)sulfonylamino]-5-[[4-(2-methoxyphenoxy)phenyl]sulfonylamino]benzoic acid (CID 45274237) is 2-[(4-butylphenyl)sulfonylamino]-5-[[4-(2-methoxyphenoxy)phenyl]sulfonylamino]benzoic acid.
What is the SMILES notation for 2-[(4-butylphenyl)sulfonylamino]-5-[[4-(2-methoxyphenoxy)phenyl]sulfonylamino]benzoic acid?
The canonical SMILES for 2-[(4-butylphenyl)sulfonylamino]-5-[[4-(2-methoxyphenoxy)phenyl]sulfonylamino]benzoic acid is CCCCc1ccc(S(=O)(=O)Nc2ccc(NS(=O)(=O)c3ccc(Oc4ccccc4OC)cc3)cc2C(=O)O)cc1.
What is the InChIKey of 2-[(4-butylphenyl)sulfonylamino]-5-[[4-(2-methoxyphenoxy)phenyl]sulfonylamino]benzoic acid?
The InChIKey is LUUDYWBRNNZRSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H30N2O8S2/c1-3-4-7-21-10-15-24(16-11-21)42(37,38)32-27-19-12-22(20-26(27)30(33)34)31-41(35,36)25-17-13-23(14-18-25)40-29-9-6-5-8-28(29)39-2/h5-6,8-20,31-32H,3-4,7H2,1-2H3,(H,33,34).
What are the key properties of 2-[(4-butylphenyl)sulfonylamino]-5-[[4-(2-methoxyphenoxy)phenyl]sulfonylamino]benzoic acid?
2-[(4-butylphenyl)sulfonylamino]-5-[[4-(2-methoxyphenoxy)phenyl]sulfonylamino]benzoic acid has a molecular weight of 610.71 g/mol, XLogP of 6.13, 13 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-butylphenyl)sulfonylamino]-5-[[4-(2-methoxyphenoxy)phenyl]sulfonylamino]benzoic acid is sourced from PubChem (CID 45274237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).