(2R)-N-(2-chloro-5-morpholin-4-ylsulfonylphenyl)-2-methylpiperidine-1-carbothioamide

C17H24ClN3O3S2 — CID 8625398

IUPAC(2R)-N-(2-chloro-5-morpholin-4-ylsulfonylphenyl)-2-methylpiperidine-1-carbothioamide
SMILESC[C@@H]1CCCCN1C(=S)Nc1cc(S(=O)(=O)N2CCOCC2)ccc1Cl
InChIInChI=1S/C17H24ClN3O3S2/c1-13-4-2-3-7-21(13)17(25)19-16-12-14(5-6-15(16)18)26(22,23)20-8-10-24-11-9-20/h5-6,12-13H,2-4,7-11H2,1H3,(H,19,25)/t13-/m1/s1
InChIKeyQBSCINKKVKEWIC-CYBMUJFWSA-N
MW417.98 g/mol
LogP2.93
Rot. Bonds3

About (2R)-N-(2-chloro-5-morpholin-4-ylsulfonylphenyl)-2-methylpiperidine-1-carbothioamide

(2R)-N-(2-chloro-5-morpholin-4-ylsulfonylphenyl)-2-methylpiperidine-1-carbothioamide (PubChem CID 8625398) has the molecular formula C17H24ClN3O3S2 and a molecular weight of 417.98 g/mol. Its IUPAC name is (2R)-N-(2-chloro-5-morpholin-4-ylsulfonylphenyl)-2-methylpiperidine-1-carbothioamide.

Molecular Properties

Compound Name(2R)-N-(2-chloro-5-morpholin-4-ylsulfonylphenyl)-2-methylpiperidine-1-carbothioamide
PubChem CID8625398
Molecular FormulaC17H24ClN3O3S2
Molecular Weight417.98 g/mol
Exact Mass417.09
IUPAC Name(2R)-N-(2-chloro-5-morpholin-4-ylsulfonylphenyl)-2-methylpiperidine-1-carbothioamide
SMILESC[C@@H]1CCCCN1C(=S)Nc1cc(S(=O)(=O)N2CCOCC2)ccc1Cl
InChIInChI=1S/C17H24ClN3O3S2/c1-13-4-2-3-7-21(13)17(25)19-16-12-14(5-6-15(16)18)26(22,23)20-8-10-24-11-9-20/h5-6,12-13H,2-4,7-11H2,1H3,(H,19,25)/t13-/m1/s1
InChIKeyQBSCINKKVKEWIC-CYBMUJFWSA-N
XLogP2.93
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.98
LogP ≤ 52.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-(2-chloro-5-morpholin-4-ylsulfonylphenyl)-4-methylpiperidine-1-carbothioamide
CID 8617841
N-(2-chloro-5-morpholin-4-ylsulfonylphenyl)cyclobutanecarboxamide
CID 17475932
1-(2-chloro-5-morpholin-4-ylsulfonylphenyl)-3-(cyclopropanecarbonylamino)thiourea
CID 8625090
1-acetyl-N-(2-chloro-5-morpholin-4-ylsulfonylphenyl)piperidine-4-carboxamide
CID 108792177
1-(2-chloro-5-morpholin-4-ylsulfonylphenyl)-3-[(2R)-pentan-2-yl]thiourea
CID 8618275
(2S,6S)-2,6-dimethyl-N-(4-morpholin-4-ylsulfonylphenyl)piperidine-1-carbothioamide
CID 27522121
(4-chloro-3-morpholin-4-ylsulfonylphenyl)-[(2S)-2-methylpiperidin-1-yl]methanone
CID 7719605
N-[(2-chloro-5-pyrrolidin-1-ylsulfonylphenyl)carbamothioyl]cyclohexanecarboxamide
CID 4056583
N-(2-acetamidoethyl)-N'-(2-chloro-5-morpholin-4-ylsulfonylphenyl)oxamide
CID 108520247
N-(2-chloro-5-piperidin-1-ylsulfonylphenyl)-2-morpholin-4-ylacetamide
CID 8903917
N-(2-morpholin-4-yl-5-morpholin-4-ylsulfonylphenyl)cyclopentanecarboxamide
CID 3938418
2-[(2S)-2-methylpiperidin-1-yl]-N-(5-morpholin-4-ylsulfonyl-2-pyrrolidin-1-ylphenyl)acetamide
CID 41124206

Frequently Asked Questions

What is the IUPAC name of (2R)-N-(2-chloro-5-morpholin-4-ylsulfonylphenyl)-2-methylpiperidine-1-carbothioamide?
The IUPAC name of (2R)-N-(2-chloro-5-morpholin-4-ylsulfonylphenyl)-2-methylpiperidine-1-carbothioamide (CID 8625398) is (2R)-N-(2-chloro-5-morpholin-4-ylsulfonylphenyl)-2-methylpiperidine-1-carbothioamide.
What is the SMILES notation for (2R)-N-(2-chloro-5-morpholin-4-ylsulfonylphenyl)-2-methylpiperidine-1-carbothioamide?
The canonical SMILES for (2R)-N-(2-chloro-5-morpholin-4-ylsulfonylphenyl)-2-methylpiperidine-1-carbothioamide is C[C@@H]1CCCCN1C(=S)Nc1cc(S(=O)(=O)N2CCOCC2)ccc1Cl.
What is the InChIKey of (2R)-N-(2-chloro-5-morpholin-4-ylsulfonylphenyl)-2-methylpiperidine-1-carbothioamide?
The InChIKey is QBSCINKKVKEWIC-CYBMUJFWSA-N. The full InChI is InChI=1S/C17H24ClN3O3S2/c1-13-4-2-3-7-21(13)17(25)19-16-12-14(5-6-15(16)18)26(22,23)20-8-10-24-11-9-20/h5-6,12-13H,2-4,7-11H2,1H3,(H,19,25)/t13-/m1/s1.
What are the key properties of (2R)-N-(2-chloro-5-morpholin-4-ylsulfonylphenyl)-2-methylpiperidine-1-carbothioamide?
(2R)-N-(2-chloro-5-morpholin-4-ylsulfonylphenyl)-2-methylpiperidine-1-carbothioamide has a molecular weight of 417.98 g/mol, XLogP of 2.93, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-N-(2-chloro-5-morpholin-4-ylsulfonylphenyl)-2-methylpiperidine-1-carbothioamide is sourced from PubChem (CID 8625398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).