(3S)-N-(2-tert-butylsulfanylethyl)-1-[(3-chlorophenyl)methylsulfonyl]piperidine-3-carboxamide

C19H29ClN2O3S2 — CID 92641778

IUPAC(3S)-N-(2-tert-butylsulfanylethyl)-1-[(3-chlorophenyl)methylsulfonyl]piperidine-3-carboxamide
SMILESCC(C)(C)SCCNC(=O)[C@H]1CCCN(S(=O)(=O)Cc2cccc(Cl)c2)C1
InChIInChI=1S/C19H29ClN2O3S2/c1-19(2,3)26-11-9-21-18(23)16-7-5-10-22(13-16)27(24,25)14-15-6-4-8-17(20)12-15/h4,6,8,12,16H,5,7,9-11,13-14H2,1-3H3,(H,21,23)/t16-/m0/s1
InChIKeyQDWJOOLEZZLJFM-INIZCTEOSA-N
MW433.04 g/mol
LogP3.53
Rot. Bonds7

About (3S)-N-(2-tert-butylsulfanylethyl)-1-[(3-chlorophenyl)methylsulfonyl]piperidine-3-carboxamide

(3S)-N-(2-tert-butylsulfanylethyl)-1-[(3-chlorophenyl)methylsulfonyl]piperidine-3-carboxamide (PubChem CID 92641778) has the molecular formula C19H29ClN2O3S2 and a molecular weight of 433.04 g/mol. Its IUPAC name is (3S)-N-(2-tert-butylsulfanylethyl)-1-[(3-chlorophenyl)methylsulfonyl]piperidine-3-carboxamide.

Molecular Properties

Compound Name(3S)-N-(2-tert-butylsulfanylethyl)-1-[(3-chlorophenyl)methylsulfonyl]piperidine-3-carboxamide
PubChem CID92641778
Molecular FormulaC19H29ClN2O3S2
Molecular Weight433.04 g/mol
Exact Mass432.13
IUPAC Name(3S)-N-(2-tert-butylsulfanylethyl)-1-[(3-chlorophenyl)methylsulfonyl]piperidine-3-carboxamide
SMILESCC(C)(C)SCCNC(=O)[C@H]1CCCN(S(=O)(=O)Cc2cccc(Cl)c2)C1
InChIInChI=1S/C19H29ClN2O3S2/c1-19(2,3)26-11-9-21-18(23)16-7-5-10-22(13-16)27(24,25)14-15-6-4-8-17(20)12-15/h4,6,8,12,16H,5,7,9-11,13-14H2,1-3H3,(H,21,23)/t16-/m0/s1
InChIKeyQDWJOOLEZZLJFM-INIZCTEOSA-N
XLogP3.53
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.04
LogP ≤ 53.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

(3S)-1-[(3-chlorophenyl)methylsulfonyl]-N-ethylpiperidine-3-carboxamide
CID 92641651
(3R)-1-[(3-chlorophenyl)methylsulfonyl]-N-ethylpiperidine-3-carboxamide
CID 92641650
N-(2-tert-butylsulfanylethyl)-1-[(3-chlorophenyl)methyl]piperidine-3-carboxamide
CID 43922745
N-[2-(4-tert-butylphenoxy)ethyl]-1-[(3-chlorophenyl)methylsulfonyl]piperidine-3-carboxamide
CID 133252126
(3R)-1-[(3-chlorophenyl)methylsulfonyl]-N-propan-2-ylpiperidine-3-carboxamide
CID 92641652
N-[2-(2-tert-butylphenoxy)ethyl]-1-[(3-chlorophenyl)methylsulfonyl]piperidine-3-carboxamide
CID 133254205
(3R)-1-[(3-chlorophenyl)methylsulfonyl]-N-(3-morpholin-4-ylpropyl)piperidine-3-carboxamide
CID 92641834
(3S)-1-[(3-chlorophenyl)methylsulfonyl]-N-cyclopropylpiperidine-3-carboxamide
CID 92641774
methyl 1-[(3-chlorophenyl)methylsulfonyl]piperidine-3-carboxylate
CID 91671575
(3R)-1-[(3-chlorophenyl)methylsulfonyl]-N-cyclopentylpiperidine-3-carboxamide
CID 92641664
(3S)-1-[(3-chlorophenyl)methylsulfonyl]-N-[[3-(trifluoromethyl)phenyl]methyl]piperidine-3-carboxamide
CID 100733233
1-[(3-chlorophenyl)methylsulfonyl]-N-(4-methylphenyl)piperidine-3-carboxamide
CID 50808955

Frequently Asked Questions

What is the IUPAC name of (3S)-N-(2-tert-butylsulfanylethyl)-1-[(3-chlorophenyl)methylsulfonyl]piperidine-3-carboxamide?
The IUPAC name of (3S)-N-(2-tert-butylsulfanylethyl)-1-[(3-chlorophenyl)methylsulfonyl]piperidine-3-carboxamide (CID 92641778) is (3S)-N-(2-tert-butylsulfanylethyl)-1-[(3-chlorophenyl)methylsulfonyl]piperidine-3-carboxamide.
What is the SMILES notation for (3S)-N-(2-tert-butylsulfanylethyl)-1-[(3-chlorophenyl)methylsulfonyl]piperidine-3-carboxamide?
The canonical SMILES for (3S)-N-(2-tert-butylsulfanylethyl)-1-[(3-chlorophenyl)methylsulfonyl]piperidine-3-carboxamide is CC(C)(C)SCCNC(=O)[C@H]1CCCN(S(=O)(=O)Cc2cccc(Cl)c2)C1.
What is the InChIKey of (3S)-N-(2-tert-butylsulfanylethyl)-1-[(3-chlorophenyl)methylsulfonyl]piperidine-3-carboxamide?
The InChIKey is QDWJOOLEZZLJFM-INIZCTEOSA-N. The full InChI is InChI=1S/C19H29ClN2O3S2/c1-19(2,3)26-11-9-21-18(23)16-7-5-10-22(13-16)27(24,25)14-15-6-4-8-17(20)12-15/h4,6,8,12,16H,5,7,9-11,13-14H2,1-3H3,(H,21,23)/t16-/m0/s1.
What are the key properties of (3S)-N-(2-tert-butylsulfanylethyl)-1-[(3-chlorophenyl)methylsulfonyl]piperidine-3-carboxamide?
(3S)-N-(2-tert-butylsulfanylethyl)-1-[(3-chlorophenyl)methylsulfonyl]piperidine-3-carboxamide has a molecular weight of 433.04 g/mol, XLogP of 3.53, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-N-(2-tert-butylsulfanylethyl)-1-[(3-chlorophenyl)methylsulfonyl]piperidine-3-carboxamide is sourced from PubChem (CID 92641778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).