(3R)-N-(2-chloro-4-methylphenyl)-1-(1-ethylimidazol-4-yl)sulfonylpiperidine-3-carboxamide

C18H23ClN4O3S — CID 95073350

IUPAC(3R)-N-(2-chloro-4-methylphenyl)-1-(1-ethylimidazol-4-yl)sulfonylpiperidine-3-carboxamide
SMILESCCn1cnc(S(=O)(=O)N2CCC[C@@H](C(=O)Nc3ccc(C)cc3Cl)C2)c1
InChIInChI=1S/C18H23ClN4O3S/c1-3-22-11-17(20-12-22)27(25,26)23-8-4-5-14(10-23)18(24)21-16-7-6-13(2)9-15(16)19/h6-7,9,11-12,14H,3-5,8,10H2,1-2H3,(H,21,24)/t14-/m1/s1
InChIKeyZNDGXDYOIDPTTM-CQSZACIVSA-N
MW410.93 g/mol
LogP2.90
Rot. Bonds5

About (3R)-N-(2-chloro-4-methylphenyl)-1-(1-ethylimidazol-4-yl)sulfonylpiperidine-3-carboxamide

(3R)-N-(2-chloro-4-methylphenyl)-1-(1-ethylimidazol-4-yl)sulfonylpiperidine-3-carboxamide (PubChem CID 95073350) has the molecular formula C18H23ClN4O3S and a molecular weight of 410.93 g/mol. Its IUPAC name is (3R)-N-(2-chloro-4-methylphenyl)-1-(1-ethylimidazol-4-yl)sulfonylpiperidine-3-carboxamide.

Molecular Properties

Compound Name(3R)-N-(2-chloro-4-methylphenyl)-1-(1-ethylimidazol-4-yl)sulfonylpiperidine-3-carboxamide
PubChem CID95073350
Molecular FormulaC18H23ClN4O3S
Molecular Weight410.93 g/mol
Exact Mass410.12
IUPAC Name(3R)-N-(2-chloro-4-methylphenyl)-1-(1-ethylimidazol-4-yl)sulfonylpiperidine-3-carboxamide
SMILESCCn1cnc(S(=O)(=O)N2CCC[C@@H](C(=O)Nc3ccc(C)cc3Cl)C2)c1
InChIInChI=1S/C18H23ClN4O3S/c1-3-22-11-17(20-12-22)27(25,26)23-8-4-5-14(10-23)18(24)21-16-7-6-13(2)9-15(16)19/h6-7,9,11-12,14H,3-5,8,10H2,1-2H3,(H,21,24)/t14-/m1/s1
InChIKeyZNDGXDYOIDPTTM-CQSZACIVSA-N
XLogP2.90
TPSA84.30 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.93
LogP ≤ 52.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-(5-chloro-2,4-dimethoxyphenyl)-1-(1-ethylimidazol-4-yl)sulfonylpiperidine-3-carboxamide
CID 53085636
(3R)-1-(1-ethylimidazol-4-yl)sulfonyl-N-(4-methyl-2-pyridinyl)piperidine-3-carboxamide
CID 95073348
(3S)-1-(1-ethylimidazol-4-yl)sulfonyl-N-(2-ethylphenyl)piperidine-3-carboxamide
CID 95073306
N-(3,4-dimethylphenyl)-1-(1-ethylimidazol-4-yl)sulfonylpiperidine-3-carboxamide
CID 53085666
1-(1-ethylimidazol-4-yl)sulfonyl-N-(2-fluorophenyl)piperidine-3-carboxamide
CID 53085645
(3R)-N-(2-chloro-4,6-dimethoxyphenyl)-1-(1-ethylimidazol-4-yl)sulfonylpiperidine-3-carboxamide
CID 95073422
methyl (3S)-1-(1-ethylimidazol-4-yl)sulfonylpiperidine-3-carboxylate
CID 79476978
1-(1-ethylimidazol-4-yl)sulfonyl-N-(4-methyl-2-pyridinyl)piperidine-4-carboxamide
CID 53085487
(3S)-1-(1-ethylimidazol-4-yl)sulfonyl-N-[3-(trifluoromethyl)phenyl]piperidine-3-carboxamide
CID 95073269
(3R)-N-(4-chloro-2-methylphenyl)-1-(1-methylimidazol-4-yl)sulfonylpiperidine-3-carboxamide
CID 92725572
(3R)-N-(2,5-dimethylphenyl)-1-(1-propan-2-ylimidazol-4-yl)sulfonylpiperidine-3-carboxamide
CID 95073513
1-(1-ethylimidazol-4-yl)sulfonyl-N'-hydroxypiperidine-3-carboximidamide
CID 79373841

Frequently Asked Questions

What is the IUPAC name of (3R)-N-(2-chloro-4-methylphenyl)-1-(1-ethylimidazol-4-yl)sulfonylpiperidine-3-carboxamide?
The IUPAC name of (3R)-N-(2-chloro-4-methylphenyl)-1-(1-ethylimidazol-4-yl)sulfonylpiperidine-3-carboxamide (CID 95073350) is (3R)-N-(2-chloro-4-methylphenyl)-1-(1-ethylimidazol-4-yl)sulfonylpiperidine-3-carboxamide.
What is the SMILES notation for (3R)-N-(2-chloro-4-methylphenyl)-1-(1-ethylimidazol-4-yl)sulfonylpiperidine-3-carboxamide?
The canonical SMILES for (3R)-N-(2-chloro-4-methylphenyl)-1-(1-ethylimidazol-4-yl)sulfonylpiperidine-3-carboxamide is CCn1cnc(S(=O)(=O)N2CCC[C@@H](C(=O)Nc3ccc(C)cc3Cl)C2)c1.
What is the InChIKey of (3R)-N-(2-chloro-4-methylphenyl)-1-(1-ethylimidazol-4-yl)sulfonylpiperidine-3-carboxamide?
The InChIKey is ZNDGXDYOIDPTTM-CQSZACIVSA-N. The full InChI is InChI=1S/C18H23ClN4O3S/c1-3-22-11-17(20-12-22)27(25,26)23-8-4-5-14(10-23)18(24)21-16-7-6-13(2)9-15(16)19/h6-7,9,11-12,14H,3-5,8,10H2,1-2H3,(H,21,24)/t14-/m1/s1.
What are the key properties of (3R)-N-(2-chloro-4-methylphenyl)-1-(1-ethylimidazol-4-yl)sulfonylpiperidine-3-carboxamide?
(3R)-N-(2-chloro-4-methylphenyl)-1-(1-ethylimidazol-4-yl)sulfonylpiperidine-3-carboxamide has a molecular weight of 410.93 g/mol, XLogP of 2.90, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-N-(2-chloro-4-methylphenyl)-1-(1-ethylimidazol-4-yl)sulfonylpiperidine-3-carboxamide is sourced from PubChem (CID 95073350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).