N-[(2S)-4-(benzenesulfonamido)-3-oxo-1-phenylbutan-2-yl]-2-[4-[(dimethylamino)methyl]phenyl]benzamide

C32H33N3O4S — CID 70165456

IUPACN-[(2S)-4-(benzenesulfonamido)-3-oxo-1-phenylbutan-2-yl]-2-[4-[(dimethylamino)methyl]phenyl]benzamide
SMILESCN(C)Cc1ccc(-c2ccccc2C(=O)N[C@@H](Cc2ccccc2)C(=O)CNS(=O)(=O)c2ccccc2)cc1
InChIInChI=1S/C32H33N3O4S/c1-35(2)23-25-17-19-26(20-18-25)28-15-9-10-16-29(28)32(37)34-30(21-24-11-5-3-6-12-24)31(36)22-33-40(38,39)27-13-7-4-8-14-27/h3-20,30,33H,21-23H2,1-2H3,(H,34,37)/t30-/m0/s1
InChIKeyMHTQYCGBEMCOIZ-PMERELPUSA-N
MW555.70 g/mol
LogP4.30
Rot. Bonds12

About N-[(2S)-4-(benzenesulfonamido)-3-oxo-1-phenylbutan-2-yl]-2-[4-[(dimethylamino)methyl]phenyl]benzamide

N-[(2S)-4-(benzenesulfonamido)-3-oxo-1-phenylbutan-2-yl]-2-[4-[(dimethylamino)methyl]phenyl]benzamide (PubChem CID 70165456) has the molecular formula C32H33N3O4S and a molecular weight of 555.70 g/mol. Its IUPAC name is N-[(2S)-4-(benzenesulfonamido)-3-oxo-1-phenylbutan-2-yl]-2-[4-[(dimethylamino)methyl]phenyl]benzamide.

Molecular Properties

Compound NameN-[(2S)-4-(benzenesulfonamido)-3-oxo-1-phenylbutan-2-yl]-2-[4-[(dimethylamino)methyl]phenyl]benzamide
PubChem CID70165456
Molecular FormulaC32H33N3O4S
Molecular Weight555.70 g/mol
Exact Mass555.22
IUPAC NameN-[(2S)-4-(benzenesulfonamido)-3-oxo-1-phenylbutan-2-yl]-2-[4-[(dimethylamino)methyl]phenyl]benzamide
SMILESCN(C)Cc1ccc(-c2ccccc2C(=O)N[C@@H](Cc2ccccc2)C(=O)CNS(=O)(=O)c2ccccc2)cc1
InChIInChI=1S/C32H33N3O4S/c1-35(2)23-25-17-19-26(20-18-25)28-15-9-10-16-29(28)32(37)34-30(21-24-11-5-3-6-12-24)31(36)22-33-40(38,39)27-13-7-4-8-14-27/h3-20,30,33H,21-23H2,1-2H3,(H,34,37)/t30-/m0/s1
InChIKeyMHTQYCGBEMCOIZ-PMERELPUSA-N
XLogP4.30
TPSA95.58 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500555.70
LogP ≤ 54.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[(2S)-4-(benzenesulfonamido)-3-oxo-1-phenylbutan-2-yl]-2-[4-[(dimethylamino)methyl]phenyl]benzamide?
The IUPAC name of N-[(2S)-4-(benzenesulfonamido)-3-oxo-1-phenylbutan-2-yl]-2-[4-[(dimethylamino)methyl]phenyl]benzamide (CID 70165456) is N-[(2S)-4-(benzenesulfonamido)-3-oxo-1-phenylbutan-2-yl]-2-[4-[(dimethylamino)methyl]phenyl]benzamide.
What is the SMILES notation for N-[(2S)-4-(benzenesulfonamido)-3-oxo-1-phenylbutan-2-yl]-2-[4-[(dimethylamino)methyl]phenyl]benzamide?
The canonical SMILES for N-[(2S)-4-(benzenesulfonamido)-3-oxo-1-phenylbutan-2-yl]-2-[4-[(dimethylamino)methyl]phenyl]benzamide is CN(C)Cc1ccc(-c2ccccc2C(=O)N[C@@H](Cc2ccccc2)C(=O)CNS(=O)(=O)c2ccccc2)cc1.
What is the InChIKey of N-[(2S)-4-(benzenesulfonamido)-3-oxo-1-phenylbutan-2-yl]-2-[4-[(dimethylamino)methyl]phenyl]benzamide?
The InChIKey is MHTQYCGBEMCOIZ-PMERELPUSA-N. The full InChI is InChI=1S/C32H33N3O4S/c1-35(2)23-25-17-19-26(20-18-25)28-15-9-10-16-29(28)32(37)34-30(21-24-11-5-3-6-12-24)31(36)22-33-40(38,39)27-13-7-4-8-14-27/h3-20,30,33H,21-23H2,1-2H3,(H,34,37)/t30-/m0/s1.
What are the key properties of N-[(2S)-4-(benzenesulfonamido)-3-oxo-1-phenylbutan-2-yl]-2-[4-[(dimethylamino)methyl]phenyl]benzamide?
N-[(2S)-4-(benzenesulfonamido)-3-oxo-1-phenylbutan-2-yl]-2-[4-[(dimethylamino)methyl]phenyl]benzamide has a molecular weight of 555.70 g/mol, XLogP of 4.30, 12 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-4-(benzenesulfonamido)-3-oxo-1-phenylbutan-2-yl]-2-[4-[(dimethylamino)methyl]phenyl]benzamide is sourced from PubChem (CID 70165456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).