(3S)-1-ethylsulfonyl-N-[[4-(1-methylpiperidin-4-yl)oxyphenyl]methyl]piperidine-3-carboxamide

C21H33N3O4S — CID 95194802

IUPAC(3S)-1-ethylsulfonyl-N-[[4-(1-methylpiperidin-4-yl)oxyphenyl]methyl]piperidine-3-carboxamide
SMILESCCS(=O)(=O)N1CCC[C@H](C(=O)NCc2ccc(OC3CCN(C)CC3)cc2)C1
InChIInChI=1S/C21H33N3O4S/c1-3-29(26,27)24-12-4-5-18(16-24)21(25)22-15-17-6-8-19(9-7-17)28-20-10-13-23(2)14-11-20/h6-9,18,20H,3-5,10-16H2,1-2H3,(H,22,25)/t18-/m0/s1
InChIKeyPVTMBTQHKYOSTH-SFHVURJKSA-N
MW423.58 g/mol
LogP1.84
Rot. Bonds7

About (3S)-1-ethylsulfonyl-N-[[4-(1-methylpiperidin-4-yl)oxyphenyl]methyl]piperidine-3-carboxamide

(3S)-1-ethylsulfonyl-N-[[4-(1-methylpiperidin-4-yl)oxyphenyl]methyl]piperidine-3-carboxamide (PubChem CID 95194802) has the molecular formula C21H33N3O4S and a molecular weight of 423.58 g/mol. Its IUPAC name is (3S)-1-ethylsulfonyl-N-[[4-(1-methylpiperidin-4-yl)oxyphenyl]methyl]piperidine-3-carboxamide.

Molecular Properties

Compound Name(3S)-1-ethylsulfonyl-N-[[4-(1-methylpiperidin-4-yl)oxyphenyl]methyl]piperidine-3-carboxamide
PubChem CID95194802
Molecular FormulaC21H33N3O4S
Molecular Weight423.58 g/mol
Exact Mass423.22
IUPAC Name(3S)-1-ethylsulfonyl-N-[[4-(1-methylpiperidin-4-yl)oxyphenyl]methyl]piperidine-3-carboxamide
SMILESCCS(=O)(=O)N1CCC[C@H](C(=O)NCc2ccc(OC3CCN(C)CC3)cc2)C1
InChIInChI=1S/C21H33N3O4S/c1-3-29(26,27)24-12-4-5-18(16-24)21(25)22-15-17-6-8-19(9-7-17)28-20-10-13-23(2)14-11-20/h6-9,18,20H,3-5,10-16H2,1-2H3,(H,22,25)/t18-/m0/s1
InChIKeyPVTMBTQHKYOSTH-SFHVURJKSA-N
XLogP1.84
TPSA78.95 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.58
LogP ≤ 51.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (3S)-1-ethylsulfonyl-N-[[4-(1-methylpiperidin-4-yl)oxyphenyl]methyl]piperidine-3-carboxamide?
The IUPAC name of (3S)-1-ethylsulfonyl-N-[[4-(1-methylpiperidin-4-yl)oxyphenyl]methyl]piperidine-3-carboxamide (CID 95194802) is (3S)-1-ethylsulfonyl-N-[[4-(1-methylpiperidin-4-yl)oxyphenyl]methyl]piperidine-3-carboxamide.
What is the SMILES notation for (3S)-1-ethylsulfonyl-N-[[4-(1-methylpiperidin-4-yl)oxyphenyl]methyl]piperidine-3-carboxamide?
The canonical SMILES for (3S)-1-ethylsulfonyl-N-[[4-(1-methylpiperidin-4-yl)oxyphenyl]methyl]piperidine-3-carboxamide is CCS(=O)(=O)N1CCC[C@H](C(=O)NCc2ccc(OC3CCN(C)CC3)cc2)C1.
What is the InChIKey of (3S)-1-ethylsulfonyl-N-[[4-(1-methylpiperidin-4-yl)oxyphenyl]methyl]piperidine-3-carboxamide?
The InChIKey is PVTMBTQHKYOSTH-SFHVURJKSA-N. The full InChI is InChI=1S/C21H33N3O4S/c1-3-29(26,27)24-12-4-5-18(16-24)21(25)22-15-17-6-8-19(9-7-17)28-20-10-13-23(2)14-11-20/h6-9,18,20H,3-5,10-16H2,1-2H3,(H,22,25)/t18-/m0/s1.
What are the key properties of (3S)-1-ethylsulfonyl-N-[[4-(1-methylpiperidin-4-yl)oxyphenyl]methyl]piperidine-3-carboxamide?
(3S)-1-ethylsulfonyl-N-[[4-(1-methylpiperidin-4-yl)oxyphenyl]methyl]piperidine-3-carboxamide has a molecular weight of 423.58 g/mol, XLogP of 1.84, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-ethylsulfonyl-N-[[4-(1-methylpiperidin-4-yl)oxyphenyl]methyl]piperidine-3-carboxamide is sourced from PubChem (CID 95194802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).