2-[[3-[[6-(3-butoxyphenoxy)-1,3-dimethyl-2-oxobenzimidazol-5-yl]sulfamoyl]benzoyl]amino]acetic acid

C28H30N4O8S — CID 156701164

IUPAC2-[[3-[[6-(3-butoxyphenoxy)-1,3-dimethyl-2-oxobenzimidazol-5-yl]sulfamoyl]benzoyl]amino]acetic acid
SMILESCCCCOc1cccc(Oc2cc3c(cc2NS(=O)(=O)c2cccc(C(=O)NCC(=O)O)c2)n(C)c(=O)n3C)c1
InChIInChI=1S/C28H30N4O8S/c1-4-5-12-39-19-9-7-10-20(14-19)40-25-16-24-23(31(2)28(36)32(24)3)15-22(25)30-41(37,38)21-11-6-8-18(13-21)27(35)29-17-26(33)34/h6-11,13-16,30H,4-5,12,17H2,1-3H3,(H,29,35)(H,33,34)
InChIKeyLDACIKSZZQXATA-UHFFFAOYSA-N
MW582.64 g/mol
LogP3.46
Rot. Bonds12

About 2-[[3-[[6-(3-butoxyphenoxy)-1,3-dimethyl-2-oxobenzimidazol-5-yl]sulfamoyl]benzoyl]amino]acetic acid

2-[[3-[[6-(3-butoxyphenoxy)-1,3-dimethyl-2-oxobenzimidazol-5-yl]sulfamoyl]benzoyl]amino]acetic acid (PubChem CID 156701164) has the molecular formula C28H30N4O8S and a molecular weight of 582.64 g/mol. Its IUPAC name is 2-[[3-[[6-(3-butoxyphenoxy)-1,3-dimethyl-2-oxobenzimidazol-5-yl]sulfamoyl]benzoyl]amino]acetic acid.

Molecular Properties

Compound Name2-[[3-[[6-(3-butoxyphenoxy)-1,3-dimethyl-2-oxobenzimidazol-5-yl]sulfamoyl]benzoyl]amino]acetic acid
PubChem CID156701164
Molecular FormulaC28H30N4O8S
Molecular Weight582.64 g/mol
Exact Mass582.18
IUPAC Name2-[[3-[[6-(3-butoxyphenoxy)-1,3-dimethyl-2-oxobenzimidazol-5-yl]sulfamoyl]benzoyl]amino]acetic acid
SMILESCCCCOc1cccc(Oc2cc3c(cc2NS(=O)(=O)c2cccc(C(=O)NCC(=O)O)c2)n(C)c(=O)n3C)c1
InChIInChI=1S/C28H30N4O8S/c1-4-5-12-39-19-9-7-10-20(14-19)40-25-16-24-23(31(2)28(36)32(24)3)15-22(25)30-41(37,38)21-11-6-8-18(13-21)27(35)29-17-26(33)34/h6-11,13-16,30H,4-5,12,17H2,1-3H3,(H,29,35)(H,33,34)
InChIKeyLDACIKSZZQXATA-UHFFFAOYSA-N
XLogP3.46
TPSA157.96 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500582.64
LogP ≤ 53.46
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze 2-[[3-[[6-(3-butoxyphenoxy)-1,3-dimethyl-2-oxobenzimidazol-5-yl]sulfamoyl]benzoyl]amino]acetic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-[(E)-6-aminohex-2-enoxy]-N-[1,3-dimethyl-2-oxo-6-(3-propoxyphenoxy)benzimidazol-5-yl]benzenesulfonamide
CID 118896595
N-[6-[3-(3-methoxypropoxy)-5-propoxyphenoxy]-1,3-dimethyl-2-oxobenzimidazol-5-yl]-3-propan-2-ylbenzenesulfonamide
CID 118896553
N-[1,3-dimethyl-2-oxo-6-(3-phenylmethoxyphenoxy)benzimidazol-5-yl]-3,4-dimethylbenzenesulfonamide
CID 118909781
N-[2-[2-[2-[2-[[4-[[2-(3,4-dichlorophenyl)-4-methyl-3,4-dihydropyrazol-5-yl]amino]-4-oxobutyl]amino]-2-oxoethoxy]ethoxy]ethoxy]ethyl]-3-[[1,3-dimethyl-2-oxo-6-(3-propoxyphenoxy)benzimidazol-5-yl]sulfamoyl]benzamide
CID 177061764
(2S,4R)-1-[(2S)-2-[[4-[[[3-[[1,3-dimethyl-2-oxo-6-(3-propoxyphenoxy)benzimidazol-5-yl]sulfamoyl]benzoyl]amino]methyl]benzoyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide
CID 154977211
tert-butyl N-[4-[3-[1,3-dimethyl-6-[(3-methylimidazol-4-yl)sulfonylamino]-2-oxobenzimidazol-5-yl]oxyphenoxy]butyl]carbamate
CID 140704387
N-[1,3-dimethyl-6-[3-[4-(methylamino)butoxy]-5-propoxyphenoxy]-2-oxobenzimidazol-5-yl]-3,4-dimethoxybenzenesulfonamide
CID 118896837
2-[[2-[(3-propoxybenzoyl)amino]acetyl]amino]acetic acid
CID 62919842
N-(1,3-dimethyl-2-oxo-6-phenoxybenzimidazol-5-yl)-3-fluoro-4-methylbenzenesulfonamide
CID 50796897
4-[3-[6-[(3,4-dimethoxyphenyl)sulfonylamino]-1,3-dimethyl-2-oxobenzimidazol-5-yl]oxy-5-propoxyphenoxy]butyl-trimethylazanium
CID 118896459
N-(1,3-dimethyl-2-oxo-6-phenoxybenzimidazol-5-yl)-3,4-difluorobenzenesulfonamide
CID 50796821
N-[8-[acetyl-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyamino]octyl]-3-[[6-[3-[4-(dimethylamino)butoxy]-5-propoxyphenoxy]-1,3-dimethyl-2-oxobenzimidazol-5-yl]sulfamoyl]benzamide
CID 138734393

Frequently Asked Questions

What is the IUPAC name of 2-[[3-[[6-(3-butoxyphenoxy)-1,3-dimethyl-2-oxobenzimidazol-5-yl]sulfamoyl]benzoyl]amino]acetic acid?
The IUPAC name of 2-[[3-[[6-(3-butoxyphenoxy)-1,3-dimethyl-2-oxobenzimidazol-5-yl]sulfamoyl]benzoyl]amino]acetic acid (CID 156701164) is 2-[[3-[[6-(3-butoxyphenoxy)-1,3-dimethyl-2-oxobenzimidazol-5-yl]sulfamoyl]benzoyl]amino]acetic acid.
What is the SMILES notation for 2-[[3-[[6-(3-butoxyphenoxy)-1,3-dimethyl-2-oxobenzimidazol-5-yl]sulfamoyl]benzoyl]amino]acetic acid?
The canonical SMILES for 2-[[3-[[6-(3-butoxyphenoxy)-1,3-dimethyl-2-oxobenzimidazol-5-yl]sulfamoyl]benzoyl]amino]acetic acid is CCCCOc1cccc(Oc2cc3c(cc2NS(=O)(=O)c2cccc(C(=O)NCC(=O)O)c2)n(C)c(=O)n3C)c1.
What is the InChIKey of 2-[[3-[[6-(3-butoxyphenoxy)-1,3-dimethyl-2-oxobenzimidazol-5-yl]sulfamoyl]benzoyl]amino]acetic acid?
The InChIKey is LDACIKSZZQXATA-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30N4O8S/c1-4-5-12-39-19-9-7-10-20(14-19)40-25-16-24-23(31(2)28(36)32(24)3)15-22(25)30-41(37,38)21-11-6-8-18(13-21)27(35)29-17-26(33)34/h6-11,13-16,30H,4-5,12,17H2,1-3H3,(H,29,35)(H,33,34).
What are the key properties of 2-[[3-[[6-(3-butoxyphenoxy)-1,3-dimethyl-2-oxobenzimidazol-5-yl]sulfamoyl]benzoyl]amino]acetic acid?
2-[[3-[[6-(3-butoxyphenoxy)-1,3-dimethyl-2-oxobenzimidazol-5-yl]sulfamoyl]benzoyl]amino]acetic acid has a molecular weight of 582.64 g/mol, XLogP of 3.46, 12 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-[[6-(3-butoxyphenoxy)-1,3-dimethyl-2-oxobenzimidazol-5-yl]sulfamoyl]benzoyl]amino]acetic acid is sourced from PubChem (CID 156701164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).