3-[N-acetyl-4-(cyclopropylmethylsulfonyl)anilino]-N-benzylbenzamide

C26H26N2O4S — CID 175171229

IUPAC3-[N-acetyl-4-(cyclopropylmethylsulfonyl)anilino]-N-benzylbenzamide
SMILESCC(=O)N(c1ccc(S(=O)(=O)CC2CC2)cc1)c1cccc(C(=O)NCc2ccccc2)c1
InChIInChI=1S/C26H26N2O4S/c1-19(29)28(23-12-14-25(15-13-23)33(31,32)18-21-10-11-21)24-9-5-8-22(16-24)26(30)27-17-20-6-3-2-4-7-20/h2-9,12-16,21H,10-11,17-18H2,1H3,(H,27,30)
InChIKeyNGCCIAOOTQDAMW-UHFFFAOYSA-N
MW462.57 g/mol
LogP4.48
Rot. Bonds8

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

3-[N-acetyl-4-(cyclopropylmethylsulfonyl)anilino]-N-benzylbenzamide (PubChem CID 175171229) has the molecular formula C26H26N2O4S and a molecular weight of 462.57 g/mol. Its IUPAC name is 3-[N-acetyl-4-(cyclopropylmethylsulfonyl)anilino]-N-benzylbenzamide.

Molecular Properties

Compound Name3-[N-acetyl-4-(cyclopropylmethylsulfonyl)anilino]-N-benzylbenzamide
PubChem CID175171229
Molecular FormulaC26H26N2O4S
Molecular Weight462.57 g/mol
Exact Mass462.16
IUPAC Name3-[N-acetyl-4-(cyclopropylmethylsulfonyl)anilino]-N-benzylbenzamide
SMILESCC(=O)N(c1ccc(S(=O)(=O)CC2CC2)cc1)c1cccc(C(=O)NCc2ccccc2)c1
InChIInChI=1S/C26H26N2O4S/c1-19(29)28(23-12-14-25(15-13-23)33(31,32)18-21-10-11-21)24-9-5-8-22(16-24)26(30)27-17-20-6-3-2-4-7-20/h2-9,12-16,21H,10-11,17-18H2,1H3,(H,27,30)
InChIKeyNGCCIAOOTQDAMW-UHFFFAOYSA-N
XLogP4.48
TPSA83.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.57
LogP ≤ 54.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-[N-acetyl-4-(cyclopropylmethylsulfonyl)anilino]-N,N-dibenzylbenzamide
CID 175171168
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
3-[(4-acetamidophenyl)sulfonylamino]-N-benzylbenzamide
CID 17377321
1-N-benzyl-3-N-cyclopropylbenzene-1,3-dicarboxamide
CID 109050687
3-(4-acetylpiperazin-1-yl)sulfonyl-N-benzylbenzamide
CID 7945609
3-N-[[4-[[[3-(benzylcarbamoyl)benzoyl]amino]methyl]phenyl]methyl]-1-N-ethylbenzene-1,3-dicarboxamide
CID 176788614
N-[[4-(cyclopropylmethylsulfonyl)phenyl]methyl]-4-(2,2,4,4-tetrafluoro-3-methoxypentan-3-yl)benzamide
CID 147249645
N-benzyl-3-[3-(dimethylamino)propylsulfamoyl]benzamide
CID 109064162
N-benzyl-3-(propylsulfamoyl)benzamide
CID 9393602
3-N-benzyl-1-N-propylbenzene-1,3-dicarboxamide
CID 109050299
3-(dimethylamino)-N-[[4-(hydroxymethyl)phenyl]methyl]benzamide
CID 107231911

Frequently Asked Questions

What is the IUPAC name of 3-[N-acetyl-4-(cyclopropylmethylsulfonyl)anilino]-N-benzylbenzamide?
The IUPAC name of 3-[N-acetyl-4-(cyclopropylmethylsulfonyl)anilino]-N-benzylbenzamide (CID 175171229) is 3-[N-acetyl-4-(cyclopropylmethylsulfonyl)anilino]-N-benzylbenzamide.
What is the SMILES notation for 3-[N-acetyl-4-(cyclopropylmethylsulfonyl)anilino]-N-benzylbenzamide?
The canonical SMILES for 3-[N-acetyl-4-(cyclopropylmethylsulfonyl)anilino]-N-benzylbenzamide is CC(=O)N(c1ccc(S(=O)(=O)CC2CC2)cc1)c1cccc(C(=O)NCc2ccccc2)c1.
What is the InChIKey of 3-[N-acetyl-4-(cyclopropylmethylsulfonyl)anilino]-N-benzylbenzamide?
The InChIKey is NGCCIAOOTQDAMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26N2O4S/c1-19(29)28(23-12-14-25(15-13-23)33(31,32)18-21-10-11-21)24-9-5-8-22(16-24)26(30)27-17-20-6-3-2-4-7-20/h2-9,12-16,21H,10-11,17-18H2,1H3,(H,27,30).
What are the key properties of 3-[N-acetyl-4-(cyclopropylmethylsulfonyl)anilino]-N-benzylbenzamide?
3-[N-acetyl-4-(cyclopropylmethylsulfonyl)anilino]-N-benzylbenzamide has a molecular weight of 462.57 g/mol, XLogP of 4.48, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[N-acetyl-4-(cyclopropylmethylsulfonyl)anilino]-N-benzylbenzamide is sourced from PubChem (CID 175171229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).