(3R)-1-(3-chloro-4-methoxyphenyl)sulfonyl-N-(2,2-dimethylpropyl)piperidine-3-carboxamide

C18H27ClN2O4S — CID 100796009

IUPAC(3R)-1-(3-chloro-4-methoxyphenyl)sulfonyl-N-(2,2-dimethylpropyl)piperidine-3-carboxamide
SMILESCOc1ccc(S(=O)(=O)N2CCC[C@@H](C(=O)NCC(C)(C)C)C2)cc1Cl
InChIInChI=1S/C18H27ClN2O4S/c1-18(2,3)12-20-17(22)13-6-5-9-21(11-13)26(23,24)14-7-8-16(25-4)15(19)10-14/h7-8,10,13H,5-6,9,11-12H2,1-4H3,(H,20,22)/t13-/m1/s1
InChIKeyIPODVHKFVCYGFH-CYBMUJFWSA-N
MW402.94 g/mol
LogP2.91
Rot. Bonds5

About (3R)-1-(3-chloro-4-methoxyphenyl)sulfonyl-N-(2,2-dimethylpropyl)piperidine-3-carboxamide

(3R)-1-(3-chloro-4-methoxyphenyl)sulfonyl-N-(2,2-dimethylpropyl)piperidine-3-carboxamide (PubChem CID 100796009) has the molecular formula C18H27ClN2O4S and a molecular weight of 402.94 g/mol. Its IUPAC name is (3R)-1-(3-chloro-4-methoxyphenyl)sulfonyl-N-(2,2-dimethylpropyl)piperidine-3-carboxamide.

Molecular Properties

Compound Name(3R)-1-(3-chloro-4-methoxyphenyl)sulfonyl-N-(2,2-dimethylpropyl)piperidine-3-carboxamide
PubChem CID100796009
Molecular FormulaC18H27ClN2O4S
Molecular Weight402.94 g/mol
Exact Mass402.14
IUPAC Name(3R)-1-(3-chloro-4-methoxyphenyl)sulfonyl-N-(2,2-dimethylpropyl)piperidine-3-carboxamide
SMILESCOc1ccc(S(=O)(=O)N2CCC[C@@H](C(=O)NCC(C)(C)C)C2)cc1Cl
InChIInChI=1S/C18H27ClN2O4S/c1-18(2,3)12-20-17(22)13-6-5-9-21(11-13)26(23,24)14-7-8-16(25-4)15(19)10-14/h7-8,10,13H,5-6,9,11-12H2,1-4H3,(H,20,22)/t13-/m1/s1
InChIKeyIPODVHKFVCYGFH-CYBMUJFWSA-N
XLogP2.91
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.94
LogP ≤ 52.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(3S)-1-(3-chloro-4-methoxyphenyl)sulfonyl-N-ethylpiperidine-3-carboxamide
CID 41302656
1-(3-chloro-4-methoxyphenyl)sulfonyl-N-ethylpiperidine-3-carboxamide
CID 3969532
(3R)-1-(3-chloro-4-methoxyphenyl)sulfonyl-N-(2-hydroxyethyl)piperidine-3-carboxamide
CID 41302670
(3R)-N-tert-butyl-1-(3-chloro-4-methoxyphenyl)sulfonylpiperidine-3-carboxamide
CID 41302661
N-(2-aminoethyl)-1-(3-chloro-4-methoxyphenyl)sulfonylpiperidine-3-carboxamide;hydrochloride
CID 119971495
1-(3-chloro-4-methoxyphenyl)sulfonyl-N-prop-2-enylpiperidine-3-carboxamide
CID 4007338
N-butyl-1-(3-chloro-4-methoxyphenyl)sulfonylpiperidine-3-carboxamide
CID 3214843
1-(3-chloro-4-methoxyphenyl)sulfonyl-N-(3-methylbutyl)piperidine-3-carboxamide
CID 3671861
(3S)-1-(3-chloro-4-methoxyphenyl)sulfonyl-N-[(3,4-dimethoxyphenyl)methyl]piperidine-3-carboxamide
CID 28549955
(3R)-N-benzyl-1-(3-chloro-4-methoxyphenyl)sulfonylpiperidine-3-carboxamide
CID 41302674
(3S)-1-(3-chloro-4-methoxyphenyl)sulfonyl-N-propan-2-ylpiperidine-3-carboxamide
CID 40650548
(3S)-N-(3-chloro-4-methoxyphenyl)-1-(3-chloro-4-methoxyphenyl)sulfonylpiperidine-3-carboxamide
CID 126398535

Frequently Asked Questions

What is the IUPAC name of (3R)-1-(3-chloro-4-methoxyphenyl)sulfonyl-N-(2,2-dimethylpropyl)piperidine-3-carboxamide?
The IUPAC name of (3R)-1-(3-chloro-4-methoxyphenyl)sulfonyl-N-(2,2-dimethylpropyl)piperidine-3-carboxamide (CID 100796009) is (3R)-1-(3-chloro-4-methoxyphenyl)sulfonyl-N-(2,2-dimethylpropyl)piperidine-3-carboxamide.
What is the SMILES notation for (3R)-1-(3-chloro-4-methoxyphenyl)sulfonyl-N-(2,2-dimethylpropyl)piperidine-3-carboxamide?
The canonical SMILES for (3R)-1-(3-chloro-4-methoxyphenyl)sulfonyl-N-(2,2-dimethylpropyl)piperidine-3-carboxamide is COc1ccc(S(=O)(=O)N2CCC[C@@H](C(=O)NCC(C)(C)C)C2)cc1Cl.
What is the InChIKey of (3R)-1-(3-chloro-4-methoxyphenyl)sulfonyl-N-(2,2-dimethylpropyl)piperidine-3-carboxamide?
The InChIKey is IPODVHKFVCYGFH-CYBMUJFWSA-N. The full InChI is InChI=1S/C18H27ClN2O4S/c1-18(2,3)12-20-17(22)13-6-5-9-21(11-13)26(23,24)14-7-8-16(25-4)15(19)10-14/h7-8,10,13H,5-6,9,11-12H2,1-4H3,(H,20,22)/t13-/m1/s1.
What are the key properties of (3R)-1-(3-chloro-4-methoxyphenyl)sulfonyl-N-(2,2-dimethylpropyl)piperidine-3-carboxamide?
(3R)-1-(3-chloro-4-methoxyphenyl)sulfonyl-N-(2,2-dimethylpropyl)piperidine-3-carboxamide has a molecular weight of 402.94 g/mol, XLogP of 2.91, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-1-(3-chloro-4-methoxyphenyl)sulfonyl-N-(2,2-dimethylpropyl)piperidine-3-carboxamide is sourced from PubChem (CID 100796009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).