(3S)-1-(benzenesulfonyl)-N-[(1S)-1-[4-(4-methylpiperidin-1-yl)phenyl]ethyl]piperidine-3-carboxamide

C26H35N3O3S — CID 125071514

IUPAC(3S)-1-(benzenesulfonyl)-N-[(1S)-1-[4-(4-methylpiperidin-1-yl)phenyl]ethyl]piperidine-3-carboxamide
SMILESCC1CCN(c2ccc([C@H](C)NC(=O)[C@H]3CCCN(S(=O)(=O)c4ccccc4)C3)cc2)CC1
InChIInChI=1S/C26H35N3O3S/c1-20-14-17-28(18-15-20)24-12-10-22(11-13-24)21(2)27-26(30)23-7-6-16-29(19-23)33(31,32)25-8-4-3-5-9-25/h3-5,8-13,20-21,23H,6-7,14-19H2,1-2H3,(H,27,30)/t21-,23-/m0/s1
InChIKeyBKJOCBUJLCGDBN-GMAHTHKFSA-N
MW469.65 g/mol
LogP4.20
Rot. Bonds6

About (3S)-1-(benzenesulfonyl)-N-[(1S)-1-[4-(4-methylpiperidin-1-yl)phenyl]ethyl]piperidine-3-carboxamide

(3S)-1-(benzenesulfonyl)-N-[(1S)-1-[4-(4-methylpiperidin-1-yl)phenyl]ethyl]piperidine-3-carboxamide (PubChem CID 125071514) has the molecular formula C26H35N3O3S and a molecular weight of 469.65 g/mol. Its IUPAC name is (3S)-1-(benzenesulfonyl)-N-[(1S)-1-[4-(4-methylpiperidin-1-yl)phenyl]ethyl]piperidine-3-carboxamide.

Molecular Properties

Compound Name(3S)-1-(benzenesulfonyl)-N-[(1S)-1-[4-(4-methylpiperidin-1-yl)phenyl]ethyl]piperidine-3-carboxamide
PubChem CID125071514
Molecular FormulaC26H35N3O3S
Molecular Weight469.65 g/mol
Exact Mass469.24
IUPAC Name(3S)-1-(benzenesulfonyl)-N-[(1S)-1-[4-(4-methylpiperidin-1-yl)phenyl]ethyl]piperidine-3-carboxamide
SMILESCC1CCN(c2ccc([C@H](C)NC(=O)[C@H]3CCCN(S(=O)(=O)c4ccccc4)C3)cc2)CC1
InChIInChI=1S/C26H35N3O3S/c1-20-14-17-28(18-15-20)24-12-10-22(11-13-24)21(2)27-26(30)23-7-6-16-29(19-23)33(31,32)25-8-4-3-5-9-25/h3-5,8-13,20-21,23H,6-7,14-19H2,1-2H3,(H,27,30)/t21-,23-/m0/s1
InChIKeyBKJOCBUJLCGDBN-GMAHTHKFSA-N
XLogP4.20
TPSA69.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.65
LogP ≤ 54.20
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

(3R)-1-(benzenesulfonyl)-N-[(1S)-1-phenylethyl]piperidine-3-carboxamide
CID 39878026
(3R)-1-(benzenesulfonyl)-N-[(1S)-1-(4-tert-butylphenyl)ethyl]piperidine-3-carboxamide
CID 100659484
(3S)-1-(4-fluorophenyl)sulfonyl-N-[(1S)-1-(4-piperidin-1-ylphenyl)ethyl]piperidine-3-carboxamide
CID 125074666
(3R)-1-methylsulfonyl-N-[(1S)-1-(4-pyrrolidin-1-ylphenyl)ethyl]piperidine-3-carboxamide
CID 95118836
(3S)-1-methyl-N-[(1S)-1-[4-(4-methylpiperidin-1-yl)phenyl]ethyl]piperidine-3-carboxamide
CID 99970531
1-(benzenesulfonyl)-N-propan-2-ylpiperidine-3-carboxamide
CID 51179844
(3S)-N-[(1S)-1-(4-methylphenyl)ethyl]-1-(4-methylphenyl)sulfonylpiperidine-3-carboxamide
CID 125073136
(3S)-N-[(1R)-1-[4-[(3R)-3-methylpiperidin-1-yl]phenyl]ethyl]-1-methylsulfonylpiperidine-3-carboxamide
CID 100822017
(3S)-1-methylsulfonyl-N-[(1R)-1-phenylethyl]piperidine-3-carboxamide
CID 7319798
(3R)-N-[(1S)-1-(4-methoxyphenyl)ethyl]-1-(4-methoxyphenyl)sulfonylpiperidine-3-carboxamide
CID 99130969
1-(benzenesulfonyl)-N-[1-(2-chlorophenyl)ethyl]piperidine-3-carboxamide
CID 46437870
(3S)-1-naphthalen-2-ylsulfonyl-N-[(1S)-1-phenylethyl]piperidine-3-carboxamide
CID 40591181

Frequently Asked Questions

What is the IUPAC name of (3S)-1-(benzenesulfonyl)-N-[(1S)-1-[4-(4-methylpiperidin-1-yl)phenyl]ethyl]piperidine-3-carboxamide?
The IUPAC name of (3S)-1-(benzenesulfonyl)-N-[(1S)-1-[4-(4-methylpiperidin-1-yl)phenyl]ethyl]piperidine-3-carboxamide (CID 125071514) is (3S)-1-(benzenesulfonyl)-N-[(1S)-1-[4-(4-methylpiperidin-1-yl)phenyl]ethyl]piperidine-3-carboxamide.
What is the SMILES notation for (3S)-1-(benzenesulfonyl)-N-[(1S)-1-[4-(4-methylpiperidin-1-yl)phenyl]ethyl]piperidine-3-carboxamide?
The canonical SMILES for (3S)-1-(benzenesulfonyl)-N-[(1S)-1-[4-(4-methylpiperidin-1-yl)phenyl]ethyl]piperidine-3-carboxamide is CC1CCN(c2ccc([C@H](C)NC(=O)[C@H]3CCCN(S(=O)(=O)c4ccccc4)C3)cc2)CC1.
What is the InChIKey of (3S)-1-(benzenesulfonyl)-N-[(1S)-1-[4-(4-methylpiperidin-1-yl)phenyl]ethyl]piperidine-3-carboxamide?
The InChIKey is BKJOCBUJLCGDBN-GMAHTHKFSA-N. The full InChI is InChI=1S/C26H35N3O3S/c1-20-14-17-28(18-15-20)24-12-10-22(11-13-24)21(2)27-26(30)23-7-6-16-29(19-23)33(31,32)25-8-4-3-5-9-25/h3-5,8-13,20-21,23H,6-7,14-19H2,1-2H3,(H,27,30)/t21-,23-/m0/s1.
What are the key properties of (3S)-1-(benzenesulfonyl)-N-[(1S)-1-[4-(4-methylpiperidin-1-yl)phenyl]ethyl]piperidine-3-carboxamide?
(3S)-1-(benzenesulfonyl)-N-[(1S)-1-[4-(4-methylpiperidin-1-yl)phenyl]ethyl]piperidine-3-carboxamide has a molecular weight of 469.65 g/mol, XLogP of 4.20, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-(benzenesulfonyl)-N-[(1S)-1-[4-(4-methylpiperidin-1-yl)phenyl]ethyl]piperidine-3-carboxamide is sourced from PubChem (CID 125071514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).