(3R)-N-tert-butyl-1-(3-chloro-4-methoxyphenyl)sulfonylpiperidine-3-carboxamide

C17H25ClN2O4S — CID 41302661

IUPAC(3R)-N-tert-butyl-1-(3-chloro-4-methoxyphenyl)sulfonylpiperidine-3-carboxamide
SMILESCOc1ccc(S(=O)(=O)N2CCC[C@@H](C(=O)NC(C)(C)C)C2)cc1Cl
InChIInChI=1S/C17H25ClN2O4S/c1-17(2,3)19-16(21)12-6-5-9-20(11-12)25(22,23)13-7-8-15(24-4)14(18)10-13/h7-8,10,12H,5-6,9,11H2,1-4H3,(H,19,21)/t12-/m1/s1
InChIKeyMRSDEQKZRAPJJV-GFCCVEGCSA-N
MW388.92 g/mol
LogP2.66
Rot. Bonds4

About (3R)-N-tert-butyl-1-(3-chloro-4-methoxyphenyl)sulfonylpiperidine-3-carboxamide

(3R)-N-tert-butyl-1-(3-chloro-4-methoxyphenyl)sulfonylpiperidine-3-carboxamide (PubChem CID 41302661) has the molecular formula C17H25ClN2O4S and a molecular weight of 388.92 g/mol. Its IUPAC name is (3R)-N-tert-butyl-1-(3-chloro-4-methoxyphenyl)sulfonylpiperidine-3-carboxamide.

Molecular Properties

Compound Name(3R)-N-tert-butyl-1-(3-chloro-4-methoxyphenyl)sulfonylpiperidine-3-carboxamide
PubChem CID41302661
Molecular FormulaC17H25ClN2O4S
Molecular Weight388.92 g/mol
Exact Mass388.12
IUPAC Name(3R)-N-tert-butyl-1-(3-chloro-4-methoxyphenyl)sulfonylpiperidine-3-carboxamide
SMILESCOc1ccc(S(=O)(=O)N2CCC[C@@H](C(=O)NC(C)(C)C)C2)cc1Cl
InChIInChI=1S/C17H25ClN2O4S/c1-17(2,3)19-16(21)12-6-5-9-20(11-12)25(22,23)13-7-8-15(24-4)14(18)10-13/h7-8,10,12H,5-6,9,11H2,1-4H3,(H,19,21)/t12-/m1/s1
InChIKeyMRSDEQKZRAPJJV-GFCCVEGCSA-N
XLogP2.66
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.92
LogP ≤ 52.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(3S)-N-tert-butyl-1-(3,4-dimethoxyphenyl)sulfonylpiperidine-3-carboxamide
CID 7453401
(3R)-1-(3-chloro-4-methoxyphenyl)sulfonyl-N-(2,2-dimethylpropyl)piperidine-3-carboxamide
CID 100796009
(3S)-1-(3-chloro-4-methoxyphenyl)sulfonyl-N-propan-2-ylpiperidine-3-carboxamide
CID 40650548
1-(3-chloro-4-methoxyphenyl)sulfonyl-N-ethylpiperidine-3-carboxamide
CID 3969532
(3S)-1-(3-chloro-4-methoxyphenyl)sulfonyl-N-ethylpiperidine-3-carboxamide
CID 41302656
(3S)-N-(3-chloro-4-methoxyphenyl)-1-(3-chloro-4-methoxyphenyl)sulfonylpiperidine-3-carboxamide
CID 126398535
[(3R)-1-(3-chloro-4-methoxyphenyl)sulfonylpiperidin-3-yl]-pyrrolidin-1-ylmethanone
CID 126395426
(3R)-1-(3-chloro-4-methoxyphenyl)sulfonyl-N-phenylpiperidine-3-carboxamide
CID 1457022
(3R)-1-(3-chloro-4-methoxyphenyl)sulfonyl-N-(2-hydroxyethyl)piperidine-3-carboxamide
CID 41302670
[(3R)-1-(3-chloro-4-methoxyphenyl)sulfonylpiperidin-3-yl]-piperidin-1-ylmethanone
CID 7368559
(3S)-N-(5-chloro-2-methoxyphenyl)-1-(3-chloro-4-methoxyphenyl)sulfonylpiperidine-3-carboxamide
CID 41339354
(3S)-1-(3-chloro-4-methoxyphenyl)sulfonyl-N-(4-methoxyphenyl)piperidine-3-carboxamide
CID 1081686

Frequently Asked Questions

What is the IUPAC name of (3R)-N-tert-butyl-1-(3-chloro-4-methoxyphenyl)sulfonylpiperidine-3-carboxamide?
The IUPAC name of (3R)-N-tert-butyl-1-(3-chloro-4-methoxyphenyl)sulfonylpiperidine-3-carboxamide (CID 41302661) is (3R)-N-tert-butyl-1-(3-chloro-4-methoxyphenyl)sulfonylpiperidine-3-carboxamide.
What is the SMILES notation for (3R)-N-tert-butyl-1-(3-chloro-4-methoxyphenyl)sulfonylpiperidine-3-carboxamide?
The canonical SMILES for (3R)-N-tert-butyl-1-(3-chloro-4-methoxyphenyl)sulfonylpiperidine-3-carboxamide is COc1ccc(S(=O)(=O)N2CCC[C@@H](C(=O)NC(C)(C)C)C2)cc1Cl.
What is the InChIKey of (3R)-N-tert-butyl-1-(3-chloro-4-methoxyphenyl)sulfonylpiperidine-3-carboxamide?
The InChIKey is MRSDEQKZRAPJJV-GFCCVEGCSA-N. The full InChI is InChI=1S/C17H25ClN2O4S/c1-17(2,3)19-16(21)12-6-5-9-20(11-12)25(22,23)13-7-8-15(24-4)14(18)10-13/h7-8,10,12H,5-6,9,11H2,1-4H3,(H,19,21)/t12-/m1/s1.
What are the key properties of (3R)-N-tert-butyl-1-(3-chloro-4-methoxyphenyl)sulfonylpiperidine-3-carboxamide?
(3R)-N-tert-butyl-1-(3-chloro-4-methoxyphenyl)sulfonylpiperidine-3-carboxamide has a molecular weight of 388.92 g/mol, XLogP of 2.66, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-N-tert-butyl-1-(3-chloro-4-methoxyphenyl)sulfonylpiperidine-3-carboxamide is sourced from PubChem (CID 41302661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).