N-[3-(benzenesulfonamido)-3-oxo-1-phenylpropyl]-3-[benzyl(methyl)amino]-4-[methyl(3-methylbutyl)amino]benzamide

C36H42N4O4S — CID 58874562

IUPACN-[3-(benzenesulfonamido)-3-oxo-1-phenylpropyl]-3-[benzyl(methyl)amino]-4-[methyl(3-methylbutyl)amino]benzamide
SMILESCC(C)CCN(C)c1ccc(C(=O)NC(CC(=O)NS(=O)(=O)c2ccccc2)c2ccccc2)cc1N(C)Cc1ccccc1
InChIInChI=1S/C36H42N4O4S/c1-27(2)22-23-39(3)33-21-20-30(24-34(33)40(4)26-28-14-8-5-9-15-28)36(42)37-32(29-16-10-6-11-17-29)25-35(41)38-45(43,44)31-18-12-7-13-19-31/h5-21,24,27,32H,22-23,25-26H2,1-4H3,(H,37,42)(H,38,41)
InChIKeyJPDOALNJJOVDOF-UHFFFAOYSA-N
MW626.82 g/mol
LogP6.17
Rot. Bonds14

About N-[3-(benzenesulfonamido)-3-oxo-1-phenylpropyl]-3-[benzyl(methyl)amino]-4-[methyl(3-methylbutyl)amino]benzamide

N-[3-(benzenesulfonamido)-3-oxo-1-phenylpropyl]-3-[benzyl(methyl)amino]-4-[methyl(3-methylbutyl)amino]benzamide (PubChem CID 58874562) has the molecular formula C36H42N4O4S and a molecular weight of 626.82 g/mol. Its IUPAC name is N-[3-(benzenesulfonamido)-3-oxo-1-phenylpropyl]-3-[benzyl(methyl)amino]-4-[methyl(3-methylbutyl)amino]benzamide.

Molecular Properties

Compound NameN-[3-(benzenesulfonamido)-3-oxo-1-phenylpropyl]-3-[benzyl(methyl)amino]-4-[methyl(3-methylbutyl)amino]benzamide
PubChem CID58874562
Molecular FormulaC36H42N4O4S
Molecular Weight626.82 g/mol
Exact Mass626.29
IUPAC NameN-[3-(benzenesulfonamido)-3-oxo-1-phenylpropyl]-3-[benzyl(methyl)amino]-4-[methyl(3-methylbutyl)amino]benzamide
SMILESCC(C)CCN(C)c1ccc(C(=O)NC(CC(=O)NS(=O)(=O)c2ccccc2)c2ccccc2)cc1N(C)Cc1ccccc1
InChIInChI=1S/C36H42N4O4S/c1-27(2)22-23-39(3)33-21-20-30(24-34(33)40(4)26-28-14-8-5-9-15-28)36(42)37-32(29-16-10-6-11-17-29)25-35(41)38-45(43,44)31-18-12-7-13-19-31/h5-21,24,27,32H,22-23,25-26H2,1-4H3,(H,37,42)(H,38,41)
InChIKeyJPDOALNJJOVDOF-UHFFFAOYSA-N
XLogP6.17
TPSA98.82 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500626.82
LogP ≤ 56.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

N-[3-(benzenesulfonamido)-1-cyclohexyl-3-oxopropyl]-3-(benzylamino)-4-[methyl(3-methylbutyl)amino]benzamide
CID 58874666
N-(benzenesulfonyl)-4-methylpentanamide
CID 47108729
3-(benzylamino)-N-[1-cyclohexyl-3-[(1-methylimidazol-4-yl)sulfonylamino]-3-oxopropyl]-4-[methyl(3-methylbutyl)amino]benzamide
CID 58874922
3-(dimethylsulfamoyl)-N-[(1R)-1-phenylpropyl]benzamide
CID 100625308
N-(3-methyl-1-phenylbutyl)-4-[(N-methylsulfonylanilino)methyl]benzamide
CID 43907434
N-[(1R)-3-(dimethylamino)-3-oxo-1-phenylpropyl]benzamide
CID 40591318
N-(3-methyl-1-phenylbutyl)-4-(propan-2-ylsulfamoyl)benzamide
CID 46568326
4-(dimethylsulfamoyl)-N-(3-methyl-1-phenylbutyl)benzamide
CID 46568364
4-[benzenesulfonyl(methyl)amino]-N-[(1S)-3-methyl-1-phenylbutyl]benzamide
CID 92646480
N-[(1R)-3-[[(2R)-butan-2-yl]amino]-3-oxo-1-phenylpropyl]benzamide
CID 29195709
2-[(3-benzamido-3-phenylpropanoyl)amino]-4-methylpentanoic acid
CID 119188451
N-[3-[(3-chlorophenyl)methyl-methylamino]-3-oxo-1-phenylpropyl]benzamide
CID 46612416

Frequently Asked Questions

What is the IUPAC name of N-[3-(benzenesulfonamido)-3-oxo-1-phenylpropyl]-3-[benzyl(methyl)amino]-4-[methyl(3-methylbutyl)amino]benzamide?
The IUPAC name of N-[3-(benzenesulfonamido)-3-oxo-1-phenylpropyl]-3-[benzyl(methyl)amino]-4-[methyl(3-methylbutyl)amino]benzamide (CID 58874562) is N-[3-(benzenesulfonamido)-3-oxo-1-phenylpropyl]-3-[benzyl(methyl)amino]-4-[methyl(3-methylbutyl)amino]benzamide.
What is the SMILES notation for N-[3-(benzenesulfonamido)-3-oxo-1-phenylpropyl]-3-[benzyl(methyl)amino]-4-[methyl(3-methylbutyl)amino]benzamide?
The canonical SMILES for N-[3-(benzenesulfonamido)-3-oxo-1-phenylpropyl]-3-[benzyl(methyl)amino]-4-[methyl(3-methylbutyl)amino]benzamide is CC(C)CCN(C)c1ccc(C(=O)NC(CC(=O)NS(=O)(=O)c2ccccc2)c2ccccc2)cc1N(C)Cc1ccccc1.
What is the InChIKey of N-[3-(benzenesulfonamido)-3-oxo-1-phenylpropyl]-3-[benzyl(methyl)amino]-4-[methyl(3-methylbutyl)amino]benzamide?
The InChIKey is JPDOALNJJOVDOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H42N4O4S/c1-27(2)22-23-39(3)33-21-20-30(24-34(33)40(4)26-28-14-8-5-9-15-28)36(42)37-32(29-16-10-6-11-17-29)25-35(41)38-45(43,44)31-18-12-7-13-19-31/h5-21,24,27,32H,22-23,25-26H2,1-4H3,(H,37,42)(H,38,41).
What are the key properties of N-[3-(benzenesulfonamido)-3-oxo-1-phenylpropyl]-3-[benzyl(methyl)amino]-4-[methyl(3-methylbutyl)amino]benzamide?
N-[3-(benzenesulfonamido)-3-oxo-1-phenylpropyl]-3-[benzyl(methyl)amino]-4-[methyl(3-methylbutyl)amino]benzamide has a molecular weight of 626.82 g/mol, XLogP of 6.17, 14 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(benzenesulfonamido)-3-oxo-1-phenylpropyl]-3-[benzyl(methyl)amino]-4-[methyl(3-methylbutyl)amino]benzamide is sourced from PubChem (CID 58874562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).