N-[3-[2-amino-3-(4-morpholin-4-ylphenyl)benzimidazol-5-yl]-6-methoxy-3,4-dihydropyridin-5-yl]benzenesulfonamide

C29H30N6O4S — CID 163885815

IUPACN-[3-[2-amino-3-(4-morpholin-4-ylphenyl)benzimidazol-5-yl]-6-methoxy-3,4-dihydropyridin-5-yl]benzenesulfonamide
SMILESCOC1=C(NS(=O)(=O)c2ccccc2)CC(c2ccc3nc(N)n(-c4ccc(N5CCOCC5)cc4)c3c2)C=N1
InChIInChI=1S/C29H30N6O4S/c1-38-28-26(33-40(36,37)24-5-3-2-4-6-24)17-21(19-31-28)20-7-12-25-27(18-20)35(29(30)32-25)23-10-8-22(9-11-23)34-13-15-39-16-14-34/h2-12,18-19,21,33H,13-17H2,1H3,(H2,30,32)
InChIKeyPXFGXDIFAOIWBN-UHFFFAOYSA-N
MW558.66 g/mol
LogP3.80
Rot. Bonds7

About N-[3-[2-amino-3-(4-morpholin-4-ylphenyl)benzimidazol-5-yl]-6-methoxy-3,4-dihydropyridin-5-yl]benzenesulfonamide

N-[3-[2-amino-3-(4-morpholin-4-ylphenyl)benzimidazol-5-yl]-6-methoxy-3,4-dihydropyridin-5-yl]benzenesulfonamide (PubChem CID 163885815) has the molecular formula C29H30N6O4S and a molecular weight of 558.66 g/mol. Its IUPAC name is N-[3-[2-amino-3-(4-morpholin-4-ylphenyl)benzimidazol-5-yl]-6-methoxy-3,4-dihydropyridin-5-yl]benzenesulfonamide.

Molecular Properties

Compound NameN-[3-[2-amino-3-(4-morpholin-4-ylphenyl)benzimidazol-5-yl]-6-methoxy-3,4-dihydropyridin-5-yl]benzenesulfonamide
PubChem CID163885815
Molecular FormulaC29H30N6O4S
Molecular Weight558.66 g/mol
Exact Mass558.20
IUPAC NameN-[3-[2-amino-3-(4-morpholin-4-ylphenyl)benzimidazol-5-yl]-6-methoxy-3,4-dihydropyridin-5-yl]benzenesulfonamide
SMILESCOC1=C(NS(=O)(=O)c2ccccc2)CC(c2ccc3nc(N)n(-c4ccc(N5CCOCC5)cc4)c3c2)C=N1
InChIInChI=1S/C29H30N6O4S/c1-38-28-26(33-40(36,37)24-5-3-2-4-6-24)17-21(19-31-28)20-7-12-25-27(18-20)35(29(30)32-25)23-10-8-22(9-11-23)34-13-15-39-16-14-34/h2-12,18-19,21,33H,13-17H2,1H3,(H2,30,32)
InChIKeyPXFGXDIFAOIWBN-UHFFFAOYSA-N
XLogP3.80
TPSA124.07 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500558.66
LogP ≤ 53.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

Analyze N-[3-[2-amino-3-(4-morpholin-4-ylphenyl)benzimidazol-5-yl]-6-methoxy-3,4-dihydropyridin-5-yl]benzenesulfonamide 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

5-[2-amino-3-(4-morpholin-4-ylphenyl)benzimidazol-5-yl]-N-cyclopentyl-2-methoxypyridine-3-sulfonamide
CID 71131421
5-[2-amino-3-(4-morpholin-4-ylphenyl)benzimidazol-5-yl]-2-methoxy-N-(oxan-4-yl)pyridine-3-sulfonamide
CID 71116330
5-[2-amino-3-(4-morpholin-4-ylphenyl)benzimidazol-5-yl]-N-(cyclopropylmethyl)-2-methoxypyridine-3-sulfonamide
CID 123396438
N-(2-methyl-5-morpholin-4-ylphenyl)benzenesulfonamide
CID 110362516
5-[2-amino-3-(4-morpholin-4-ylphenyl)-4-oxoquinazolin-6-yl]-N-(2-fluorophenyl)-2-methoxypyridine-3-sulfonamide
CID 67985545
N-(2-chloro-5-morpholin-4-ylphenyl)benzenesulfonamide
CID 110362791
2-(benzenesulfonamido)-5-morpholin-4-ylbenzoic acid
CID 45302820
3-[(2-methoxy-5-morpholin-4-ylphenyl)sulfamoyl]benzoic acid
CID 110613237
N-(2,5-diethoxy-4-morpholin-4-ylphenyl)benzenesulfonamide
CID 2747437
N-[2-(4-methoxyphenyl)-3,4-dihydro-1H-pyrazino[1,2-a]benzimidazol-8-yl]benzenesulfonamide
CID 2038541
5,6-dimethoxy-1-phenylbenzimidazol-2-amine
CID 83008746
1-[5-[(4-methoxyphenyl)sulfamoyl]-2-morpholin-4-ylphenyl]-3-phenylurea
CID 4185237

Frequently Asked Questions

What is the IUPAC name of N-[3-[2-amino-3-(4-morpholin-4-ylphenyl)benzimidazol-5-yl]-6-methoxy-3,4-dihydropyridin-5-yl]benzenesulfonamide?
The IUPAC name of N-[3-[2-amino-3-(4-morpholin-4-ylphenyl)benzimidazol-5-yl]-6-methoxy-3,4-dihydropyridin-5-yl]benzenesulfonamide (CID 163885815) is N-[3-[2-amino-3-(4-morpholin-4-ylphenyl)benzimidazol-5-yl]-6-methoxy-3,4-dihydropyridin-5-yl]benzenesulfonamide.
What is the SMILES notation for N-[3-[2-amino-3-(4-morpholin-4-ylphenyl)benzimidazol-5-yl]-6-methoxy-3,4-dihydropyridin-5-yl]benzenesulfonamide?
The canonical SMILES for N-[3-[2-amino-3-(4-morpholin-4-ylphenyl)benzimidazol-5-yl]-6-methoxy-3,4-dihydropyridin-5-yl]benzenesulfonamide is COC1=C(NS(=O)(=O)c2ccccc2)CC(c2ccc3nc(N)n(-c4ccc(N5CCOCC5)cc4)c3c2)C=N1.
What is the InChIKey of N-[3-[2-amino-3-(4-morpholin-4-ylphenyl)benzimidazol-5-yl]-6-methoxy-3,4-dihydropyridin-5-yl]benzenesulfonamide?
The InChIKey is PXFGXDIFAOIWBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H30N6O4S/c1-38-28-26(33-40(36,37)24-5-3-2-4-6-24)17-21(19-31-28)20-7-12-25-27(18-20)35(29(30)32-25)23-10-8-22(9-11-23)34-13-15-39-16-14-34/h2-12,18-19,21,33H,13-17H2,1H3,(H2,30,32).
What are the key properties of N-[3-[2-amino-3-(4-morpholin-4-ylphenyl)benzimidazol-5-yl]-6-methoxy-3,4-dihydropyridin-5-yl]benzenesulfonamide?
N-[3-[2-amino-3-(4-morpholin-4-ylphenyl)benzimidazol-5-yl]-6-methoxy-3,4-dihydropyridin-5-yl]benzenesulfonamide has a molecular weight of 558.66 g/mol, XLogP of 3.80, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[2-amino-3-(4-morpholin-4-ylphenyl)benzimidazol-5-yl]-6-methoxy-3,4-dihydropyridin-5-yl]benzenesulfonamide is sourced from PubChem (CID 163885815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).