N-[1-(4-methoxyphenyl)benzimidazol-5-yl]-4-methyl-N-[(4-propan-2-ylphenyl)methyl]benzenesulfonamide

C31H31N3O3S — CID 24748635

IUPACN-[1-(4-methoxyphenyl)benzimidazol-5-yl]-4-methyl-N-[(4-propan-2-ylphenyl)methyl]benzenesulfonamide
SMILESCOc1ccc(-n2cnc3cc(N(Cc4ccc(C(C)C)cc4)S(=O)(=O)c4ccc(C)cc4)ccc32)cc1
InChIInChI=1S/C31H31N3O3S/c1-22(2)25-9-7-24(8-10-25)20-34(38(35,36)29-16-5-23(3)6-17-29)27-13-18-31-30(19-27)32-21-33(31)26-11-14-28(37-4)15-12-26/h5-19,21-22H,20H2,1-4H3
InChIKeyDUNDKBOYYKJVAY-UHFFFAOYSA-N
MW525.67 g/mol
LogP6.86
Rot. Bonds8

About N-[1-(4-methoxyphenyl)benzimidazol-5-yl]-4-methyl-N-[(4-propan-2-ylphenyl)methyl]benzenesulfonamide

N-[1-(4-methoxyphenyl)benzimidazol-5-yl]-4-methyl-N-[(4-propan-2-ylphenyl)methyl]benzenesulfonamide (PubChem CID 24748635) has the molecular formula C31H31N3O3S and a molecular weight of 525.67 g/mol. Its IUPAC name is N-[1-(4-methoxyphenyl)benzimidazol-5-yl]-4-methyl-N-[(4-propan-2-ylphenyl)methyl]benzenesulfonamide.

Molecular Properties

Compound NameN-[1-(4-methoxyphenyl)benzimidazol-5-yl]-4-methyl-N-[(4-propan-2-ylphenyl)methyl]benzenesulfonamide
PubChem CID24748635
Molecular FormulaC31H31N3O3S
Molecular Weight525.67 g/mol
Exact Mass525.21
IUPAC NameN-[1-(4-methoxyphenyl)benzimidazol-5-yl]-4-methyl-N-[(4-propan-2-ylphenyl)methyl]benzenesulfonamide
SMILESCOc1ccc(-n2cnc3cc(N(Cc4ccc(C(C)C)cc4)S(=O)(=O)c4ccc(C)cc4)ccc32)cc1
InChIInChI=1S/C31H31N3O3S/c1-22(2)25-9-7-24(8-10-25)20-34(38(35,36)29-16-5-23(3)6-17-29)27-13-18-31-30(19-27)32-21-33(31)26-11-14-28(37-4)15-12-26/h5-19,21-22H,20H2,1-4H3
InChIKeyDUNDKBOYYKJVAY-UHFFFAOYSA-N
XLogP6.86
TPSA64.43 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500525.67
LogP ≤ 56.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

1-(4-methoxyphenyl)-N-[(4-propan-2-ylphenyl)methyl]benzimidazol-5-amine
CID 3697969
1-(4-methoxyphenyl)-N-(4-methylbenzyl)-1H-benzimidazol-5-amine
CID 4341432
N-(1-(cyclohexylmethyl)-2-((2,3-dihydrobenzofuran-5-yl)methyl)-1H-benzo[d]imidazol-5-yl)-N-methylbenzenesulfonamide
CID 24965581
N-[1-(4-methoxyphenyl)benzimidazol-5-yl]-N-[(4-propan-2-ylphenyl)methyl]acetamide
CID 24748634
1-(4-methoxyphenyl)-N-methyl-N-[(4-propan-2-ylphenyl)methyl]benzimidazol-5-amine
CID 66794200
N-[1-(4-Methoxy-phenyl)-1H-benzoimidazol-5-yl]-benzenesulfonamide
CID 1077757
N-(4-methoxybenzyl)-1-(4-methoxyphenyl)-1H-benzimidazol-5-amine
CID 1122995
N-(2-methoxybenzyl)-1-(4-methoxyphenyl)-1H-benzimidazol-5-amine
CID 1122996
N-(3-methoxybenzyl)-1-(4-methoxyphenyl)-1H-benzimidazol-5-amine
CID 1924897
1-(4-methoxyphenyl)-N-(naphthalen-1-ylmethyl)-1H-benzimidazol-5-amine
CID 15993128
N-[(4-benzylphenyl)methyl]-1-(4-methoxyphenyl)benzimidazol-5-amine
CID 66794011
N-[(4-butylphenyl)methyl]-1-(4-methoxyphenyl)benzimidazol-5-amine
CID 66794015

Frequently Asked Questions

What is the IUPAC name of N-[1-(4-methoxyphenyl)benzimidazol-5-yl]-4-methyl-N-[(4-propan-2-ylphenyl)methyl]benzenesulfonamide?
The IUPAC name of N-[1-(4-methoxyphenyl)benzimidazol-5-yl]-4-methyl-N-[(4-propan-2-ylphenyl)methyl]benzenesulfonamide (CID 24748635) is N-[1-(4-methoxyphenyl)benzimidazol-5-yl]-4-methyl-N-[(4-propan-2-ylphenyl)methyl]benzenesulfonamide.
What is the SMILES notation for N-[1-(4-methoxyphenyl)benzimidazol-5-yl]-4-methyl-N-[(4-propan-2-ylphenyl)methyl]benzenesulfonamide?
The canonical SMILES for N-[1-(4-methoxyphenyl)benzimidazol-5-yl]-4-methyl-N-[(4-propan-2-ylphenyl)methyl]benzenesulfonamide is COc1ccc(-n2cnc3cc(N(Cc4ccc(C(C)C)cc4)S(=O)(=O)c4ccc(C)cc4)ccc32)cc1.
What is the InChIKey of N-[1-(4-methoxyphenyl)benzimidazol-5-yl]-4-methyl-N-[(4-propan-2-ylphenyl)methyl]benzenesulfonamide?
The InChIKey is DUNDKBOYYKJVAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H31N3O3S/c1-22(2)25-9-7-24(8-10-25)20-34(38(35,36)29-16-5-23(3)6-17-29)27-13-18-31-30(19-27)32-21-33(31)26-11-14-28(37-4)15-12-26/h5-19,21-22H,20H2,1-4H3.
What are the key properties of N-[1-(4-methoxyphenyl)benzimidazol-5-yl]-4-methyl-N-[(4-propan-2-ylphenyl)methyl]benzenesulfonamide?
N-[1-(4-methoxyphenyl)benzimidazol-5-yl]-4-methyl-N-[(4-propan-2-ylphenyl)methyl]benzenesulfonamide has a molecular weight of 525.67 g/mol, XLogP of 6.86, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(4-methoxyphenyl)benzimidazol-5-yl]-4-methyl-N-[(4-propan-2-ylphenyl)methyl]benzenesulfonamide is sourced from PubChem (CID 24748635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).