[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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Related Compounds

1-[2-[4-(diethylamino)phenyl]-3-(4-methylphenyl)sulfonylimidazolidin-1-yl]ethanone
CID 2899171
[(2S)-2-[4-(dimethylamino)phenyl]-3-(4-methylphenyl)sulfonylimidazolidin-1-yl]-phenylmethanone
CID 41354402
1-[2-[4-(diethylamino)phenyl]-5-methyl-3-(4-methylphenyl)sulfonylimidazolidin-1-yl]ethanone
CID 17371198
(1R,9R)-17-ethyl-8,16-bis-(4-methylphenyl)sulfonyl-8,16,17-triazatetracyclo[7.7.1.02,7.010,15]heptadeca-2,4,6,10,12,14-hexaene
CID 6602036
tert-butyl 3-(4-methylphenyl)sulfonyl-2-(1-phenylethenyl)-2H-benzimidazole-1-carboxylate
CID 132851200
3-(N-ethyl-4-methylanilino)-2-methyl-1-phenylpropan-1-one
CID 63483365
(Z)-[2-[2-[4-(diethylamino)phenyl]-3-(4-methylphenyl)sulfonyl-1,3-diazinan-1-yl]-2-oxoethyl]-methoxyimino-oxidoazanium
CID 17052288
(1aR,2S,7bS)-3-benzoyl-1-(4-methylphenyl)sulfonyl-2,7b-dihydro-1aH-azirino[2,3-c]quinoline-2-carbonitrile
CID 102460276
[3-ethyl-1-(4-methylphenyl)sulfonylaziridin-2-yl]-phenylmethanone
CID 134883970
N-benzyl-N-[[4-(diethylamino)phenyl]methyl]-4-methylbenzenesulfonamide
CID 71624052
N-[[2-(N-ethylanilino)-1-phenylethylidene]amino]-4-methylbenzenesulfonamide
CID 3796492
N-[3-[[[4-(diethylamino)benzoyl]amino]carbamoyl]phenyl]-4-methylbenzenesulfonamide
CID 24636864

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).