(2R)-2-[methyl(methylsulfonyl)amino]-N-[[4-[(3S)-3-methylpiperidin-1-yl]phenyl]methyl]-2-phenylacetamide

C23H31N3O3S — CID 125049780

IUPAC(2R)-2-[methyl(methylsulfonyl)amino]-N-[[4-[(3S)-3-methylpiperidin-1-yl]phenyl]methyl]-2-phenylacetamide
SMILESC[C@H]1CCCN(c2ccc(CNC(=O)[C@@H](c3ccccc3)N(C)S(C)(=O)=O)cc2)C1
InChIInChI=1S/C23H31N3O3S/c1-18-8-7-15-26(17-18)21-13-11-19(12-14-21)16-24-23(27)22(25(2)30(3,28)29)20-9-5-4-6-10-20/h4-6,9-14,18,22H,7-8,15-17H2,1-3H3,(H,24,27)/t18-,22+/m0/s1
InChIKeyXKJREUHBUVUNMZ-PGRDOPGGSA-N
MW429.59 g/mol
LogP3.17
Rot. Bonds7

About (2R)-2-[methyl(methylsulfonyl)amino]-N-[[4-[(3S)-3-methylpiperidin-1-yl]phenyl]methyl]-2-phenylacetamide

(2R)-2-[methyl(methylsulfonyl)amino]-N-[[4-[(3S)-3-methylpiperidin-1-yl]phenyl]methyl]-2-phenylacetamide (PubChem CID 125049780) has the molecular formula C23H31N3O3S and a molecular weight of 429.59 g/mol. Its IUPAC name is (2R)-2-[methyl(methylsulfonyl)amino]-N-[[4-[(3S)-3-methylpiperidin-1-yl]phenyl]methyl]-2-phenylacetamide.

Molecular Properties

Compound Name(2R)-2-[methyl(methylsulfonyl)amino]-N-[[4-[(3S)-3-methylpiperidin-1-yl]phenyl]methyl]-2-phenylacetamide
PubChem CID125049780
Molecular FormulaC23H31N3O3S
Molecular Weight429.59 g/mol
Exact Mass429.21
IUPAC Name(2R)-2-[methyl(methylsulfonyl)amino]-N-[[4-[(3S)-3-methylpiperidin-1-yl]phenyl]methyl]-2-phenylacetamide
SMILESC[C@H]1CCCN(c2ccc(CNC(=O)[C@@H](c3ccccc3)N(C)S(C)(=O)=O)cc2)C1
InChIInChI=1S/C23H31N3O3S/c1-18-8-7-15-26(17-18)21-13-11-19(12-14-21)16-24-23(27)22(25(2)30(3,28)29)20-9-5-4-6-10-20/h4-6,9-14,18,22H,7-8,15-17H2,1-3H3,(H,24,27)/t18-,22+/m0/s1
InChIKeyXKJREUHBUVUNMZ-PGRDOPGGSA-N
XLogP3.17
TPSA69.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.59
LogP ≤ 53.17
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

(2S)-2-[methyl(methylsulfonyl)amino]-N-[[4-[(3S)-3-methylpiperidin-1-yl]phenyl]methyl]-2-phenylacetamide
CID 125049776
(2S)-2-[methyl(methylsulfonyl)amino]-N-[(4-morpholin-4-ylphenyl)methyl]-2-phenylacetamide
CID 125058003
N-[(4-chlorophenyl)methyl]-2-[methyl(methylsulfonyl)amino]-2-phenylacetamide
CID 133160999
1-[[4-(3-methylpiperidin-1-yl)phenyl]methyl]-3-phenylurea
CID 56923040
2-[methyl(methylsulfonyl)amino]-2-phenyl-N-(4-pyrrolidin-1-ylphenyl)acetamide
CID 133166793
2-(2-fluorophenyl)-N-[[4-[(3S)-3-methylpiperidin-1-yl]phenyl]methyl]acetamide
CID 100637147
N-[[4-[(3R)-3-methylpiperidin-1-yl]phenyl]methyl]cyclopropanecarboxamide
CID 100610781
2-[benzyl(methylsulfonyl)amino]-N-[(1S)-1-[4-[(3S)-3-methylpiperidin-1-yl]phenyl]ethyl]acetamide
CID 125064134
N-[[4-(3-methylpiperidin-1-yl)phenyl]methyl]benzenesulfonamide
CID 53278603
(2S)-2-[methyl(methylsulfonyl)amino]-2-phenyl-N-[[3-(piperidin-1-ylmethyl)phenyl]methyl]acetamide
CID 125074946
(2S)-2-[methyl(methylsulfonyl)amino]-2-phenyl-N-[[2-(piperidin-1-ylmethyl)phenyl]methyl]acetamide
CID 125072960
2-[4-[methyl(methylsulfonyl)amino]phenoxy]-N-[[4-[(3S)-3-methylpiperidin-1-yl]phenyl]methyl]acetamide
CID 125054329

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[methyl(methylsulfonyl)amino]-N-[[4-[(3S)-3-methylpiperidin-1-yl]phenyl]methyl]-2-phenylacetamide?
The IUPAC name of (2R)-2-[methyl(methylsulfonyl)amino]-N-[[4-[(3S)-3-methylpiperidin-1-yl]phenyl]methyl]-2-phenylacetamide (CID 125049780) is (2R)-2-[methyl(methylsulfonyl)amino]-N-[[4-[(3S)-3-methylpiperidin-1-yl]phenyl]methyl]-2-phenylacetamide.
What is the SMILES notation for (2R)-2-[methyl(methylsulfonyl)amino]-N-[[4-[(3S)-3-methylpiperidin-1-yl]phenyl]methyl]-2-phenylacetamide?
The canonical SMILES for (2R)-2-[methyl(methylsulfonyl)amino]-N-[[4-[(3S)-3-methylpiperidin-1-yl]phenyl]methyl]-2-phenylacetamide is C[C@H]1CCCN(c2ccc(CNC(=O)[C@@H](c3ccccc3)N(C)S(C)(=O)=O)cc2)C1.
What is the InChIKey of (2R)-2-[methyl(methylsulfonyl)amino]-N-[[4-[(3S)-3-methylpiperidin-1-yl]phenyl]methyl]-2-phenylacetamide?
The InChIKey is XKJREUHBUVUNMZ-PGRDOPGGSA-N. The full InChI is InChI=1S/C23H31N3O3S/c1-18-8-7-15-26(17-18)21-13-11-19(12-14-21)16-24-23(27)22(25(2)30(3,28)29)20-9-5-4-6-10-20/h4-6,9-14,18,22H,7-8,15-17H2,1-3H3,(H,24,27)/t18-,22+/m0/s1.
What are the key properties of (2R)-2-[methyl(methylsulfonyl)amino]-N-[[4-[(3S)-3-methylpiperidin-1-yl]phenyl]methyl]-2-phenylacetamide?
(2R)-2-[methyl(methylsulfonyl)amino]-N-[[4-[(3S)-3-methylpiperidin-1-yl]phenyl]methyl]-2-phenylacetamide has a molecular weight of 429.59 g/mol, XLogP of 3.17, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[methyl(methylsulfonyl)amino]-N-[[4-[(3S)-3-methylpiperidin-1-yl]phenyl]methyl]-2-phenylacetamide is sourced from PubChem (CID 125049780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).