3-[N-acetyl-4-(cyclopropylmethylsulfonyl)anilino]-N,N-dibenzylbenzamide

C33H32N2O4S — CID 175171168

IUPAC3-[N-acetyl-4-(cyclopropylmethylsulfonyl)anilino]-N,N-dibenzylbenzamide
SMILESCC(=O)N(c1ccc(S(=O)(=O)CC2CC2)cc1)c1cccc(C(=O)N(Cc2ccccc2)Cc2ccccc2)c1
InChIInChI=1S/C33H32N2O4S/c1-25(36)35(30-17-19-32(20-18-30)40(38,39)24-28-15-16-28)31-14-8-13-29(21-31)33(37)34(22-26-9-4-2-5-10-26)23-27-11-6-3-7-12-27/h2-14,17-21,28H,15-16,22-24H2,1H3
InChIKeyMGZJNVMESAGAAZ-UHFFFAOYSA-N
MW552.70 g/mol
LogP6.40
Rot. Bonds10

About 3-[N-acetyl-4-(cyclopropylmethylsulfonyl)anilino]-N,N-dibenzylbenzamide

3-[N-acetyl-4-(cyclopropylmethylsulfonyl)anilino]-N,N-dibenzylbenzamide (PubChem CID 175171168) has the molecular formula C33H32N2O4S and a molecular weight of 552.70 g/mol. Its IUPAC name is 3-[N-acetyl-4-(cyclopropylmethylsulfonyl)anilino]-N,N-dibenzylbenzamide.

Molecular Properties

Compound Name3-[N-acetyl-4-(cyclopropylmethylsulfonyl)anilino]-N,N-dibenzylbenzamide
PubChem CID175171168
Molecular FormulaC33H32N2O4S
Molecular Weight552.70 g/mol
Exact Mass552.21
IUPAC Name3-[N-acetyl-4-(cyclopropylmethylsulfonyl)anilino]-N,N-dibenzylbenzamide
SMILESCC(=O)N(c1ccc(S(=O)(=O)CC2CC2)cc1)c1cccc(C(=O)N(Cc2ccccc2)Cc2ccccc2)c1
InChIInChI=1S/C33H32N2O4S/c1-25(36)35(30-17-19-32(20-18-30)40(38,39)24-28-15-16-28)31-14-8-13-29(21-31)33(37)34(22-26-9-4-2-5-10-26)23-27-11-6-3-7-12-27/h2-14,17-21,28H,15-16,22-24H2,1H3
InChIKeyMGZJNVMESAGAAZ-UHFFFAOYSA-N
XLogP6.40
TPSA74.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500552.70
LogP ≤ 56.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

3-[N-acetyl-4-(cyclopropylmethylsulfonyl)anilino]-N-benzylbenzamide
CID 175171229
3-[N-acetyl-4-(cyclopropylmethylsulfonyl)anilino]-N-phenyl-N-(2,2,2-trifluoroethyl)benzamide
CID 174919211
3-[N-acetyl-4-(cyclopropylmethylsulfonyl)anilino]-N-phenyl-N-(1,1,1-trifluoropropan-2-yl)benzamide
CID 175176172
N,N-dibenzyl-3-(methoxymethyl)benzamide
CID 55436683
N-benzyl-N-[(4-sulfamoylphenyl)methyl]benzamide
CID 42695464
1-N,3-N-dibenzyl-1-N,3-N-bis(2-hydroxyethyl)benzene-1,3-dicarboxamide
CID 3309530
N-[4-(N-acetylanilino)phenyl]-N-phenylacetamide
CID 14470893
N,N-dibenzyl-4-[methyl(methylsulfonyl)amino]benzamide
CID 1312535
N,N-dibenzyl-3-[[4-(4-methylphenyl)sulfonylpiperazin-1-yl]methyl]benzamide
CID 43918944
N-benzyl-N-ethyl-3-(methylsulfamoyl)benzamide
CID 100623214
3-[benzyl(ethyl)carbamoyl]benzoic acid
CID 43452784
N-benzyl-N-butan-2-yl-3-(cyclopropylmethylsulfamoyl)benzamide
CID 56536544

Frequently Asked Questions

What is the IUPAC name of 3-[N-acetyl-4-(cyclopropylmethylsulfonyl)anilino]-N,N-dibenzylbenzamide?
The IUPAC name of 3-[N-acetyl-4-(cyclopropylmethylsulfonyl)anilino]-N,N-dibenzylbenzamide (CID 175171168) is 3-[N-acetyl-4-(cyclopropylmethylsulfonyl)anilino]-N,N-dibenzylbenzamide.
What is the SMILES notation for 3-[N-acetyl-4-(cyclopropylmethylsulfonyl)anilino]-N,N-dibenzylbenzamide?
The canonical SMILES for 3-[N-acetyl-4-(cyclopropylmethylsulfonyl)anilino]-N,N-dibenzylbenzamide is CC(=O)N(c1ccc(S(=O)(=O)CC2CC2)cc1)c1cccc(C(=O)N(Cc2ccccc2)Cc2ccccc2)c1.
What is the InChIKey of 3-[N-acetyl-4-(cyclopropylmethylsulfonyl)anilino]-N,N-dibenzylbenzamide?
The InChIKey is MGZJNVMESAGAAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H32N2O4S/c1-25(36)35(30-17-19-32(20-18-30)40(38,39)24-28-15-16-28)31-14-8-13-29(21-31)33(37)34(22-26-9-4-2-5-10-26)23-27-11-6-3-7-12-27/h2-14,17-21,28H,15-16,22-24H2,1H3.
What are the key properties of 3-[N-acetyl-4-(cyclopropylmethylsulfonyl)anilino]-N,N-dibenzylbenzamide?
3-[N-acetyl-4-(cyclopropylmethylsulfonyl)anilino]-N,N-dibenzylbenzamide has a molecular weight of 552.70 g/mol, XLogP of 6.40, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[N-acetyl-4-(cyclopropylmethylsulfonyl)anilino]-N,N-dibenzylbenzamide is sourced from PubChem (CID 175171168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).