[2-[4-(diethylamino)phenyl]-3-(4-methylphenyl)sulfonyl-2H-benzimidazol-1-yl]-phenylmethanone

C31H31N3O3S — CID 17340817

IUPAC[2-[4-(diethylamino)phenyl]-3-(4-methylphenyl)sulfonyl-2H-benzimidazol-1-yl]-phenylmethanone
SMILESCCN(CC)c1ccc(C2N(C(=O)c3ccccc3)c3ccccc3N2S(=O)(=O)c2ccc(C)cc2)cc1
InChIInChI=1S/C31H31N3O3S/c1-4-32(5-2)26-19-17-24(18-20-26)30-33(31(35)25-11-7-6-8-12-25)28-13-9-10-14-29(28)34(30)38(36,37)27-21-15-23(3)16-22-27/h6-22,30H,4-5H2,1-3H3
InChIKeyMOAXAYTZWCXYRE-UHFFFAOYSA-N
MW525.67 g/mol
LogP6.40
Rot. Bonds7

About [2-[4-(diethylamino)phenyl]-3-(4-methylphenyl)sulfonyl-2H-benzimidazol-1-yl]-phenylmethanone

[2-[4-(diethylamino)phenyl]-3-(4-methylphenyl)sulfonyl-2H-benzimidazol-1-yl]-phenylmethanone (PubChem CID 17340817) has the molecular formula C31H31N3O3S and a molecular weight of 525.67 g/mol. Its IUPAC name is [2-[4-(diethylamino)phenyl]-3-(4-methylphenyl)sulfonyl-2H-benzimidazol-1-yl]-phenylmethanone.

Molecular Properties

Compound Name[2-[4-(diethylamino)phenyl]-3-(4-methylphenyl)sulfonyl-2H-benzimidazol-1-yl]-phenylmethanone
PubChem CID17340817
Molecular FormulaC31H31N3O3S
Molecular Weight525.67 g/mol
Exact Mass525.21
IUPAC Name[2-[4-(diethylamino)phenyl]-3-(4-methylphenyl)sulfonyl-2H-benzimidazol-1-yl]-phenylmethanone
SMILESCCN(CC)c1ccc(C2N(C(=O)c3ccccc3)c3ccccc3N2S(=O)(=O)c2ccc(C)cc2)cc1
InChIInChI=1S/C31H31N3O3S/c1-4-32(5-2)26-19-17-24(18-20-26)30-33(31(35)25-11-7-6-8-12-25)28-13-9-10-14-29(28)34(30)38(36,37)27-21-15-23(3)16-22-27/h6-22,30H,4-5H2,1-3H3
InChIKeyMOAXAYTZWCXYRE-UHFFFAOYSA-N
XLogP6.40
TPSA60.93 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500525.67
LogP ≤ 56.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [2-[4-(diethylamino)phenyl]-3-(4-methylphenyl)sulfonyl-2H-benzimidazol-1-yl]-phenylmethanone?
The IUPAC name of [2-[4-(diethylamino)phenyl]-3-(4-methylphenyl)sulfonyl-2H-benzimidazol-1-yl]-phenylmethanone (CID 17340817) is [2-[4-(diethylamino)phenyl]-3-(4-methylphenyl)sulfonyl-2H-benzimidazol-1-yl]-phenylmethanone.
What is the SMILES notation for [2-[4-(diethylamino)phenyl]-3-(4-methylphenyl)sulfonyl-2H-benzimidazol-1-yl]-phenylmethanone?
The canonical SMILES for [2-[4-(diethylamino)phenyl]-3-(4-methylphenyl)sulfonyl-2H-benzimidazol-1-yl]-phenylmethanone is CCN(CC)c1ccc(C2N(C(=O)c3ccccc3)c3ccccc3N2S(=O)(=O)c2ccc(C)cc2)cc1.
What is the InChIKey of [2-[4-(diethylamino)phenyl]-3-(4-methylphenyl)sulfonyl-2H-benzimidazol-1-yl]-phenylmethanone?
The InChIKey is MOAXAYTZWCXYRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H31N3O3S/c1-4-32(5-2)26-19-17-24(18-20-26)30-33(31(35)25-11-7-6-8-12-25)28-13-9-10-14-29(28)34(30)38(36,37)27-21-15-23(3)16-22-27/h6-22,30H,4-5H2,1-3H3.
What are the key properties of [2-[4-(diethylamino)phenyl]-3-(4-methylphenyl)sulfonyl-2H-benzimidazol-1-yl]-phenylmethanone?
[2-[4-(diethylamino)phenyl]-3-(4-methylphenyl)sulfonyl-2H-benzimidazol-1-yl]-phenylmethanone has a molecular weight of 525.67 g/mol, XLogP of 6.40, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[4-(diethylamino)phenyl]-3-(4-methylphenyl)sulfonyl-2H-benzimidazol-1-yl]-phenylmethanone is sourced from PubChem (CID 17340817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).