(2S)-3-methyl-2-[(4-methylphenyl)sulfonylamino]-N-[[4-(piperidin-1-ylmethyl)phenyl]methyl]butanamide

C25H35N3O3S — CID 24504052

IUPAC(2S)-3-methyl-2-[(4-methylphenyl)sulfonylamino]-N-[[4-(piperidin-1-ylmethyl)phenyl]methyl]butanamide
SMILESCc1ccc(S(=O)(=O)N[C@H](C(=O)NCc2ccc(CN3CCCCC3)cc2)C(C)C)cc1
InChIInChI=1S/C25H35N3O3S/c1-19(2)24(27-32(30,31)23-13-7-20(3)8-14-23)25(29)26-17-21-9-11-22(12-10-21)18-28-15-5-4-6-16-28/h7-14,19,24,27H,4-6,15-18H2,1-3H3,(H,26,29)/t24-/m0/s1
InChIKeyVTAGBQOJPSHLJF-DEOSSOPVSA-N
MW457.64 g/mol
LogP3.60
Rot. Bonds9

About (2S)-3-methyl-2-[(4-methylphenyl)sulfonylamino]-N-[[4-(piperidin-1-ylmethyl)phenyl]methyl]butanamide

(2S)-3-methyl-2-[(4-methylphenyl)sulfonylamino]-N-[[4-(piperidin-1-ylmethyl)phenyl]methyl]butanamide (PubChem CID 24504052) has the molecular formula C25H35N3O3S and a molecular weight of 457.64 g/mol. Its IUPAC name is (2S)-3-methyl-2-[(4-methylphenyl)sulfonylamino]-N-[[4-(piperidin-1-ylmethyl)phenyl]methyl]butanamide.

Molecular Properties

Compound Name(2S)-3-methyl-2-[(4-methylphenyl)sulfonylamino]-N-[[4-(piperidin-1-ylmethyl)phenyl]methyl]butanamide
PubChem CID24504052
Molecular FormulaC25H35N3O3S
Molecular Weight457.64 g/mol
Exact Mass457.24
IUPAC Name(2S)-3-methyl-2-[(4-methylphenyl)sulfonylamino]-N-[[4-(piperidin-1-ylmethyl)phenyl]methyl]butanamide
SMILESCc1ccc(S(=O)(=O)N[C@H](C(=O)NCc2ccc(CN3CCCCC3)cc2)C(C)C)cc1
InChIInChI=1S/C25H35N3O3S/c1-19(2)24(27-32(30,31)23-13-7-20(3)8-14-23)25(29)26-17-21-9-11-22(12-10-21)18-28-15-5-4-6-16-28/h7-14,19,24,27H,4-6,15-18H2,1-3H3,(H,26,29)/t24-/m0/s1
InChIKeyVTAGBQOJPSHLJF-DEOSSOPVSA-N
XLogP3.60
TPSA78.51 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.64
LogP ≤ 53.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

3-[(4-methylphenyl)sulfonylamino]-N-[[4-(piperidin-1-ylmethyl)phenyl]methyl]propanamide
CID 8545586
(2S)-N-[(3-fluoro-4-methylphenyl)methyl]-3-methyl-2-[(4-methylphenyl)sulfonylamino]butanamide
CID 24553281
4-[(4-methylphenyl)sulfonylamino]-N-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]benzamide
CID 46767206
(2S)-N-[2-(azepan-1-yl)ethyl]-2-[(4-bromophenyl)sulfonylamino]-3-methylbutanamide
CID 46482120
4-methyl-3-[(4-methylphenyl)sulfonylamino]-N-[[4-(piperidin-1-ylmethyl)phenyl]methyl]benzamide
CID 46767776
4-methyl-N-[(2S)-3-methyl-1-oxo-1-pyrrolidin-1-ylbutan-2-yl]benzenesulfonamide
CID 27670347
(2R)-3-methyl-N-[(4-methylphenyl)methyl]-2-[(2-oxo-1,3,4,5-tetrahydro-1-benzazepin-7-yl)sulfonylamino]butanamide
CID 92723757
N-[(4-chlorophenyl)methyl]-2-[(4-methylphenyl)sulfonylamino]propanamide
CID 2947130
(2S)-2-amino-N-[[4-(azepan-1-ylmethyl)phenyl]methyl]-3,3-dimethylbutanamide
CID 119867271
N-[(4-methylphenyl)methyl]-2-[(4-methylphenyl)sulfonylamino]butanamide
CID 3643187
(2S)-N-[2-(4-methoxyphenyl)ethyl]-3-methyl-2-[(4-methylphenyl)sulfonylamino]butanamide
CID 24538272
2-[(1-acetyl-3,4-dihydro-2H-quinolin-6-yl)sulfonylamino]-N-[(4-chlorophenyl)methyl]-3-methylbutanamide
CID 5323111

Frequently Asked Questions

What is the IUPAC name of (2S)-3-methyl-2-[(4-methylphenyl)sulfonylamino]-N-[[4-(piperidin-1-ylmethyl)phenyl]methyl]butanamide?
The IUPAC name of (2S)-3-methyl-2-[(4-methylphenyl)sulfonylamino]-N-[[4-(piperidin-1-ylmethyl)phenyl]methyl]butanamide (CID 24504052) is (2S)-3-methyl-2-[(4-methylphenyl)sulfonylamino]-N-[[4-(piperidin-1-ylmethyl)phenyl]methyl]butanamide.
What is the SMILES notation for (2S)-3-methyl-2-[(4-methylphenyl)sulfonylamino]-N-[[4-(piperidin-1-ylmethyl)phenyl]methyl]butanamide?
The canonical SMILES for (2S)-3-methyl-2-[(4-methylphenyl)sulfonylamino]-N-[[4-(piperidin-1-ylmethyl)phenyl]methyl]butanamide is Cc1ccc(S(=O)(=O)N[C@H](C(=O)NCc2ccc(CN3CCCCC3)cc2)C(C)C)cc1.
What is the InChIKey of (2S)-3-methyl-2-[(4-methylphenyl)sulfonylamino]-N-[[4-(piperidin-1-ylmethyl)phenyl]methyl]butanamide?
The InChIKey is VTAGBQOJPSHLJF-DEOSSOPVSA-N. The full InChI is InChI=1S/C25H35N3O3S/c1-19(2)24(27-32(30,31)23-13-7-20(3)8-14-23)25(29)26-17-21-9-11-22(12-10-21)18-28-15-5-4-6-16-28/h7-14,19,24,27H,4-6,15-18H2,1-3H3,(H,26,29)/t24-/m0/s1.
What are the key properties of (2S)-3-methyl-2-[(4-methylphenyl)sulfonylamino]-N-[[4-(piperidin-1-ylmethyl)phenyl]methyl]butanamide?
(2S)-3-methyl-2-[(4-methylphenyl)sulfonylamino]-N-[[4-(piperidin-1-ylmethyl)phenyl]methyl]butanamide has a molecular weight of 457.64 g/mol, XLogP of 3.60, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-methyl-2-[(4-methylphenyl)sulfonylamino]-N-[[4-(piperidin-1-ylmethyl)phenyl]methyl]butanamide is sourced from PubChem (CID 24504052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).