N-[3-(benzenesulfonamido)-1-cyclohexyl-3-oxopropyl]-3-(benzylamino)-4-[methyl(3-methylbutyl)amino]benzamide

C35H46N4O4S — CID 58874666

IUPACN-[3-(benzenesulfonamido)-1-cyclohexyl-3-oxopropyl]-3-(benzylamino)-4-[methyl(3-methylbutyl)amino]benzamide
SMILESCC(C)CCN(C)c1ccc(C(=O)NC(CC(=O)NS(=O)(=O)c2ccccc2)C2CCCCC2)cc1NCc1ccccc1
InChIInChI=1S/C35H46N4O4S/c1-26(2)21-22-39(3)33-20-19-29(23-32(33)36-25-27-13-7-4-8-14-27)35(41)37-31(28-15-9-5-10-16-28)24-34(40)38-44(42,43)30-17-11-6-12-18-30/h4,6-8,11-14,17-20,23,26,28,31,36H,5,9-10,15-16,21-22,24-25H2,1-3H3,(H,37,41)(H,38,40)
InChIKeyMBAOTUNSXRDQIB-UHFFFAOYSA-N
MW618.84 g/mol
LogP6.35
Rot. Bonds14

About N-[3-(benzenesulfonamido)-1-cyclohexyl-3-oxopropyl]-3-(benzylamino)-4-[methyl(3-methylbutyl)amino]benzamide

N-[3-(benzenesulfonamido)-1-cyclohexyl-3-oxopropyl]-3-(benzylamino)-4-[methyl(3-methylbutyl)amino]benzamide (PubChem CID 58874666) has the molecular formula C35H46N4O4S and a molecular weight of 618.84 g/mol. Its IUPAC name is N-[3-(benzenesulfonamido)-1-cyclohexyl-3-oxopropyl]-3-(benzylamino)-4-[methyl(3-methylbutyl)amino]benzamide.

Molecular Properties

Compound NameN-[3-(benzenesulfonamido)-1-cyclohexyl-3-oxopropyl]-3-(benzylamino)-4-[methyl(3-methylbutyl)amino]benzamide
PubChem CID58874666
Molecular FormulaC35H46N4O4S
Molecular Weight618.84 g/mol
Exact Mass618.32
IUPAC NameN-[3-(benzenesulfonamido)-1-cyclohexyl-3-oxopropyl]-3-(benzylamino)-4-[methyl(3-methylbutyl)amino]benzamide
SMILESCC(C)CCN(C)c1ccc(C(=O)NC(CC(=O)NS(=O)(=O)c2ccccc2)C2CCCCC2)cc1NCc1ccccc1
InChIInChI=1S/C35H46N4O4S/c1-26(2)21-22-39(3)33-20-19-29(23-32(33)36-25-27-13-7-4-8-14-27)35(41)37-31(28-15-9-5-10-16-28)24-34(40)38-44(42,43)30-17-11-6-12-18-30/h4,6-8,11-14,17-20,23,26,28,31,36H,5,9-10,15-16,21-22,24-25H2,1-3H3,(H,37,41)(H,38,40)
InChIKeyMBAOTUNSXRDQIB-UHFFFAOYSA-N
XLogP6.35
TPSA107.61 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500618.84
LogP ≤ 56.35
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze N-[3-(benzenesulfonamido)-1-cyclohexyl-3-oxopropyl]-3-(benzylamino)-4-[methyl(3-methylbutyl)amino]benzamide with MolForge

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Related Compounds

3-(benzylamino)-N-[1-cyclohexyl-3-[(1-methylimidazol-4-yl)sulfonylamino]-3-oxopropyl]-4-[methyl(3-methylbutyl)amino]benzamide
CID 58874922
N-[3-(benzenesulfonamido)-3-oxo-1-phenylpropyl]-3-[benzyl(methyl)amino]-4-[methyl(3-methylbutyl)amino]benzamide
CID 58874562
N-(benzenesulfonyl)-3-[3-[3-(cyclohexanecarbonylamino)-4-[methyl(3-methylbutyl)amino]phenyl]-1,2,4-oxadiazol-5-yl]benzamide
CID 58874888
N-(2-amino-1-cyclohexylethyl)-3-[methyl(propan-2-yl)sulfamoyl]benzamide;hydrochloride
CID 119590640
3-[[3-(benzylamino)-2-[4-(dimethylamino)phenyl]imidazo[1,2-a]pyridine-7-carbonyl]amino]-3-cyclohexylpropanoic acid
CID 23821919
N-(benzenesulfonyl)-4-methylpentanamide
CID 47108729
N-(2-amino-1-cyclopropylethyl)-3-(benzylsulfamoyl)-4-methylbenzamide
CID 119615533
N-(2-amino-1-cyclohexylethyl)-4-(butan-2-ylsulfamoyl)benzamide
CID 119591487
3-(benzenesulfonamido)-N-cyclooctyl-4-methylbenzamide
CID 19062588
3-(benzenesulfonamido)-N-cycloheptyl-4-methylbenzamide
CID 19062561
N-(2-amino-1-cyclohexylethyl)-4-[methyl(propan-2-yl)sulfamoyl]benzamide
CID 119591997
N-(2-amino-1-cyclohexylethyl)-4-(methylsulfamoyl)benzamide;hydrochloride
CID 119589468

Frequently Asked Questions

What is the IUPAC name of N-[3-(benzenesulfonamido)-1-cyclohexyl-3-oxopropyl]-3-(benzylamino)-4-[methyl(3-methylbutyl)amino]benzamide?
The IUPAC name of N-[3-(benzenesulfonamido)-1-cyclohexyl-3-oxopropyl]-3-(benzylamino)-4-[methyl(3-methylbutyl)amino]benzamide (CID 58874666) is N-[3-(benzenesulfonamido)-1-cyclohexyl-3-oxopropyl]-3-(benzylamino)-4-[methyl(3-methylbutyl)amino]benzamide.
What is the SMILES notation for N-[3-(benzenesulfonamido)-1-cyclohexyl-3-oxopropyl]-3-(benzylamino)-4-[methyl(3-methylbutyl)amino]benzamide?
The canonical SMILES for N-[3-(benzenesulfonamido)-1-cyclohexyl-3-oxopropyl]-3-(benzylamino)-4-[methyl(3-methylbutyl)amino]benzamide is CC(C)CCN(C)c1ccc(C(=O)NC(CC(=O)NS(=O)(=O)c2ccccc2)C2CCCCC2)cc1NCc1ccccc1.
What is the InChIKey of N-[3-(benzenesulfonamido)-1-cyclohexyl-3-oxopropyl]-3-(benzylamino)-4-[methyl(3-methylbutyl)amino]benzamide?
The InChIKey is MBAOTUNSXRDQIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H46N4O4S/c1-26(2)21-22-39(3)33-20-19-29(23-32(33)36-25-27-13-7-4-8-14-27)35(41)37-31(28-15-9-5-10-16-28)24-34(40)38-44(42,43)30-17-11-6-12-18-30/h4,6-8,11-14,17-20,23,26,28,31,36H,5,9-10,15-16,21-22,24-25H2,1-3H3,(H,37,41)(H,38,40).
What are the key properties of N-[3-(benzenesulfonamido)-1-cyclohexyl-3-oxopropyl]-3-(benzylamino)-4-[methyl(3-methylbutyl)amino]benzamide?
N-[3-(benzenesulfonamido)-1-cyclohexyl-3-oxopropyl]-3-(benzylamino)-4-[methyl(3-methylbutyl)amino]benzamide has a molecular weight of 618.84 g/mol, XLogP of 6.35, 14 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(benzenesulfonamido)-1-cyclohexyl-3-oxopropyl]-3-(benzylamino)-4-[methyl(3-methylbutyl)amino]benzamide is sourced from PubChem (CID 58874666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).