2-[benzyl(methylsulfonyl)amino]-N-[(1S)-1-[4-[(3S)-3-methylpiperidin-1-yl]phenyl]ethyl]acetamide

C24H33N3O3S — CID 125064134

IUPAC2-[benzyl(methylsulfonyl)amino]-N-[(1S)-1-[4-[(3S)-3-methylpiperidin-1-yl]phenyl]ethyl]acetamide
SMILESC[C@H]1CCCN(c2ccc([C@H](C)NC(=O)CN(Cc3ccccc3)S(C)(=O)=O)cc2)C1
InChIInChI=1S/C24H33N3O3S/c1-19-8-7-15-26(16-19)23-13-11-22(12-14-23)20(2)25-24(28)18-27(31(3,29)30)17-21-9-5-4-6-10-21/h4-6,9-14,19-20H,7-8,15-18H2,1-3H3,(H,25,28)/t19-,20-/m0/s1
InChIKeyJLTMZLFREYTORH-PMACEKPBSA-N
MW443.61 g/mol
LogP3.56
Rot. Bonds8

About 2-[benzyl(methylsulfonyl)amino]-N-[(1S)-1-[4-[(3S)-3-methylpiperidin-1-yl]phenyl]ethyl]acetamide

2-[benzyl(methylsulfonyl)amino]-N-[(1S)-1-[4-[(3S)-3-methylpiperidin-1-yl]phenyl]ethyl]acetamide (PubChem CID 125064134) has the molecular formula C24H33N3O3S and a molecular weight of 443.61 g/mol. Its IUPAC name is 2-[benzyl(methylsulfonyl)amino]-N-[(1S)-1-[4-[(3S)-3-methylpiperidin-1-yl]phenyl]ethyl]acetamide.

Molecular Properties

Compound Name2-[benzyl(methylsulfonyl)amino]-N-[(1S)-1-[4-[(3S)-3-methylpiperidin-1-yl]phenyl]ethyl]acetamide
PubChem CID125064134
Molecular FormulaC24H33N3O3S
Molecular Weight443.61 g/mol
Exact Mass443.22
IUPAC Name2-[benzyl(methylsulfonyl)amino]-N-[(1S)-1-[4-[(3S)-3-methylpiperidin-1-yl]phenyl]ethyl]acetamide
SMILESC[C@H]1CCCN(c2ccc([C@H](C)NC(=O)CN(Cc3ccccc3)S(C)(=O)=O)cc2)C1
InChIInChI=1S/C24H33N3O3S/c1-19-8-7-15-26(16-19)23-13-11-22(12-14-23)20(2)25-24(28)18-27(31(3,29)30)17-21-9-5-4-6-10-21/h4-6,9-14,19-20H,7-8,15-18H2,1-3H3,(H,25,28)/t19-,20-/m0/s1
InChIKeyJLTMZLFREYTORH-PMACEKPBSA-N
XLogP3.56
TPSA69.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.61
LogP ≤ 53.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

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Related Compounds

2-[benzenesulfonyl(methyl)amino]-N-[1-[4-(3-methylpiperidin-1-yl)phenyl]ethyl]acetamide
CID 133224819
2-[benzyl(methylsulfonyl)amino]-N-[1-(4-methylphenyl)ethyl]acetamide
CID 133178675
2-(N-(4-methylphenyl)sulfonylanilino)-N-[1-[4-(3-methylpiperidin-1-yl)phenyl]ethyl]acetamide
CID 43893613
2-[(2-chlorophenyl)methyl-methylsulfonylamino]-N-[(1R)-1-[4-(4-methylpiperidin-1-yl)phenyl]ethyl]acetamide
CID 100736246
2-[N-(benzenesulfonyl)-2-fluoroanilino]-N-[1-[4-(3-methylpiperidin-1-yl)phenyl]ethyl]acetamide
CID 43892799
2-[benzyl(methylsulfonyl)amino]-N-[1-(4-methylsulfonylphenyl)ethyl]acetamide
CID 133165835
2-[N-(benzenesulfonyl)-2,4-dichloroanilino]-N-[1-[4-(3-methylpiperidin-1-yl)phenyl]ethyl]acetamide
CID 43893386
4-(2-methyl-N-methylsulfonylanilino)-N-[1-[4-(3-methylpiperidin-1-yl)phenyl]ethyl]butanamide
CID 133219457
2-(4-ethylphenyl)-N-[(1S)-1-[4-[(3S)-3-methylpiperidin-1-yl]phenyl]ethyl]acetamide
CID 125054369
2-(4-methylphenyl)-N-[(1S)-1-[4-[(3S)-3-methylpiperidin-1-yl]phenyl]ethyl]acetamide
CID 125044027
2-(3-bromophenyl)-N-[(1S)-1-[4-[(3S)-3-methylpiperidin-1-yl]phenyl]ethyl]acetamide
CID 125058838
N-[(1R)-1-[4-(4-methylpiperidin-1-yl)phenyl]ethyl]-2-(N-methylsulfonylanilino)acetamide
CID 30217444

Frequently Asked Questions

What is the IUPAC name of 2-[benzyl(methylsulfonyl)amino]-N-[(1S)-1-[4-[(3S)-3-methylpiperidin-1-yl]phenyl]ethyl]acetamide?
The IUPAC name of 2-[benzyl(methylsulfonyl)amino]-N-[(1S)-1-[4-[(3S)-3-methylpiperidin-1-yl]phenyl]ethyl]acetamide (CID 125064134) is 2-[benzyl(methylsulfonyl)amino]-N-[(1S)-1-[4-[(3S)-3-methylpiperidin-1-yl]phenyl]ethyl]acetamide.
What is the SMILES notation for 2-[benzyl(methylsulfonyl)amino]-N-[(1S)-1-[4-[(3S)-3-methylpiperidin-1-yl]phenyl]ethyl]acetamide?
The canonical SMILES for 2-[benzyl(methylsulfonyl)amino]-N-[(1S)-1-[4-[(3S)-3-methylpiperidin-1-yl]phenyl]ethyl]acetamide is C[C@H]1CCCN(c2ccc([C@H](C)NC(=O)CN(Cc3ccccc3)S(C)(=O)=O)cc2)C1.
What is the InChIKey of 2-[benzyl(methylsulfonyl)amino]-N-[(1S)-1-[4-[(3S)-3-methylpiperidin-1-yl]phenyl]ethyl]acetamide?
The InChIKey is JLTMZLFREYTORH-PMACEKPBSA-N. The full InChI is InChI=1S/C24H33N3O3S/c1-19-8-7-15-26(16-19)23-13-11-22(12-14-23)20(2)25-24(28)18-27(31(3,29)30)17-21-9-5-4-6-10-21/h4-6,9-14,19-20H,7-8,15-18H2,1-3H3,(H,25,28)/t19-,20-/m0/s1.
What are the key properties of 2-[benzyl(methylsulfonyl)amino]-N-[(1S)-1-[4-[(3S)-3-methylpiperidin-1-yl]phenyl]ethyl]acetamide?
2-[benzyl(methylsulfonyl)amino]-N-[(1S)-1-[4-[(3S)-3-methylpiperidin-1-yl]phenyl]ethyl]acetamide has a molecular weight of 443.61 g/mol, XLogP of 3.56, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[benzyl(methylsulfonyl)amino]-N-[(1S)-1-[4-[(3S)-3-methylpiperidin-1-yl]phenyl]ethyl]acetamide is sourced from PubChem (CID 125064134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).