(3S)-N-[(1S)-1-(4-tert-butylphenyl)ethyl]-1-thiophen-2-ylsulfonylpiperidine-3-carboxamide

C22H30N2O3S2 — CID 92686059

IUPAC(3S)-N-[(1S)-1-(4-tert-butylphenyl)ethyl]-1-thiophen-2-ylsulfonylpiperidine-3-carboxamide
SMILESC[C@H](NC(=O)[C@H]1CCCN(S(=O)(=O)c2cccs2)C1)c1ccc(C(C)(C)C)cc1
InChIInChI=1S/C22H30N2O3S2/c1-16(17-9-11-19(12-10-17)22(2,3)4)23-21(25)18-7-5-13-24(15-18)29(26,27)20-8-6-14-28-20/h6,8-12,14,16,18H,5,7,13,15H2,1-4H3,(H,23,25)/t16-,18-/m0/s1
InChIKeyCBXXRMBMPWKXHB-WMZOPIPTSA-N
MW434.63 g/mol
LogP4.32
Rot. Bonds5

About (3S)-N-[(1S)-1-(4-tert-butylphenyl)ethyl]-1-thiophen-2-ylsulfonylpiperidine-3-carboxamide

(3S)-N-[(1S)-1-(4-tert-butylphenyl)ethyl]-1-thiophen-2-ylsulfonylpiperidine-3-carboxamide (PubChem CID 92686059) has the molecular formula C22H30N2O3S2 and a molecular weight of 434.63 g/mol. Its IUPAC name is (3S)-N-[(1S)-1-(4-tert-butylphenyl)ethyl]-1-thiophen-2-ylsulfonylpiperidine-3-carboxamide.

Molecular Properties

Compound Name(3S)-N-[(1S)-1-(4-tert-butylphenyl)ethyl]-1-thiophen-2-ylsulfonylpiperidine-3-carboxamide
PubChem CID92686059
Molecular FormulaC22H30N2O3S2
Molecular Weight434.63 g/mol
Exact Mass434.17
IUPAC Name(3S)-N-[(1S)-1-(4-tert-butylphenyl)ethyl]-1-thiophen-2-ylsulfonylpiperidine-3-carboxamide
SMILESC[C@H](NC(=O)[C@H]1CCCN(S(=O)(=O)c2cccs2)C1)c1ccc(C(C)(C)C)cc1
InChIInChI=1S/C22H30N2O3S2/c1-16(17-9-11-19(12-10-17)22(2,3)4)23-21(25)18-7-5-13-24(15-18)29(26,27)20-8-6-14-28-20/h6,8-12,14,16,18H,5,7,13,15H2,1-4H3,(H,23,25)/t16-,18-/m0/s1
InChIKeyCBXXRMBMPWKXHB-WMZOPIPTSA-N
XLogP4.32
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.63
LogP ≤ 54.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-(1-pyridin-4-ylethyl)-1-thiophen-2-ylsulfonylpiperidine-3-carboxamide
CID 18160601
(3S)-N-[(1R)-1-(3,4-dimethoxyphenyl)ethyl]-1-thiophen-2-ylsulfonylpiperidine-3-carboxamide
CID 94019231
N-propan-2-yl-1-thiophen-2-ylsulfonylpiperidine-3-carboxamide
CID 3239956
(3R)-N-[(1R)-1-(3-chlorophenyl)ethyl]-1-thiophen-2-ylsulfonylpiperidine-3-carboxamide
CID 9092739
(3R)-1-(benzenesulfonyl)-N-[(1S)-1-(4-tert-butylphenyl)ethyl]piperidine-3-carboxamide
CID 100659484
N-butan-2-yl-1-thiophen-2-ylsulfonylpiperidine-3-carboxamide
CID 51228957
(3R)-N-[(1R)-2-methyl-1-thiophen-2-ylpropyl]-1-thiophen-2-ylsulfonylpiperidine-3-carboxamide
CID 9143984
(3S)-N-methyl-1-thiophen-2-ylsulfonylpiperidine-3-carboxamide
CID 92802328
(3R)-N-[(S)-(4-methylphenyl)-phenylmethyl]-1-thiophen-2-ylsulfonylpiperidine-3-carboxamide
CID 37152907
(3S)-N-[(1S)-3-methyl-1-phenylbutyl]-1-thiophen-2-ylsulfonylpiperidine-3-carboxamide
CID 94012606
N-[(1R)-1-(4-methylsulfonylphenyl)ethyl]-1-thiophen-2-ylsulfonylpiperidine-4-carboxamide
CID 26468180
N-methoxy-1-thiophen-2-ylsulfonylpiperidine-3-carboxamide
CID 51279399

Frequently Asked Questions

What is the IUPAC name of (3S)-N-[(1S)-1-(4-tert-butylphenyl)ethyl]-1-thiophen-2-ylsulfonylpiperidine-3-carboxamide?
The IUPAC name of (3S)-N-[(1S)-1-(4-tert-butylphenyl)ethyl]-1-thiophen-2-ylsulfonylpiperidine-3-carboxamide (CID 92686059) is (3S)-N-[(1S)-1-(4-tert-butylphenyl)ethyl]-1-thiophen-2-ylsulfonylpiperidine-3-carboxamide.
What is the SMILES notation for (3S)-N-[(1S)-1-(4-tert-butylphenyl)ethyl]-1-thiophen-2-ylsulfonylpiperidine-3-carboxamide?
The canonical SMILES for (3S)-N-[(1S)-1-(4-tert-butylphenyl)ethyl]-1-thiophen-2-ylsulfonylpiperidine-3-carboxamide is C[C@H](NC(=O)[C@H]1CCCN(S(=O)(=O)c2cccs2)C1)c1ccc(C(C)(C)C)cc1.
What is the InChIKey of (3S)-N-[(1S)-1-(4-tert-butylphenyl)ethyl]-1-thiophen-2-ylsulfonylpiperidine-3-carboxamide?
The InChIKey is CBXXRMBMPWKXHB-WMZOPIPTSA-N. The full InChI is InChI=1S/C22H30N2O3S2/c1-16(17-9-11-19(12-10-17)22(2,3)4)23-21(25)18-7-5-13-24(15-18)29(26,27)20-8-6-14-28-20/h6,8-12,14,16,18H,5,7,13,15H2,1-4H3,(H,23,25)/t16-,18-/m0/s1.
What are the key properties of (3S)-N-[(1S)-1-(4-tert-butylphenyl)ethyl]-1-thiophen-2-ylsulfonylpiperidine-3-carboxamide?
(3S)-N-[(1S)-1-(4-tert-butylphenyl)ethyl]-1-thiophen-2-ylsulfonylpiperidine-3-carboxamide has a molecular weight of 434.63 g/mol, XLogP of 4.32, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-N-[(1S)-1-(4-tert-butylphenyl)ethyl]-1-thiophen-2-ylsulfonylpiperidine-3-carboxamide is sourced from PubChem (CID 92686059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).