N-(5-chloro-2-piperidin-1-ylphenyl)-3-(methylsulfonylmethyl)pyrrolidine-1-carboxamide

C18H26ClN3O3S — CID 167840474

IUPACN-(5-chloro-2-piperidin-1-ylphenyl)-3-(methylsulfonylmethyl)pyrrolidine-1-carboxamide
SMILESCS(=O)(=O)CC1CCN(C(=O)Nc2cc(Cl)ccc2N2CCCCC2)C1
InChIInChI=1S/C18H26ClN3O3S/c1-26(24,25)13-14-7-10-22(12-14)18(23)20-16-11-15(19)5-6-17(16)21-8-3-2-4-9-21/h5-6,11,14H,2-4,7-10,12-13H2,1H3,(H,20,23)
InChIKeyRTOACHKWGAIOQU-UHFFFAOYSA-N
MW399.94 g/mol
LogP3.23
Rot. Bonds4

About N-(5-chloro-2-piperidin-1-ylphenyl)-3-(methylsulfonylmethyl)pyrrolidine-1-carboxamide

N-(5-chloro-2-piperidin-1-ylphenyl)-3-(methylsulfonylmethyl)pyrrolidine-1-carboxamide (PubChem CID 167840474) has the molecular formula C18H26ClN3O3S and a molecular weight of 399.94 g/mol. Its IUPAC name is N-(5-chloro-2-piperidin-1-ylphenyl)-3-(methylsulfonylmethyl)pyrrolidine-1-carboxamide.

Molecular Properties

Compound NameN-(5-chloro-2-piperidin-1-ylphenyl)-3-(methylsulfonylmethyl)pyrrolidine-1-carboxamide
PubChem CID167840474
Molecular FormulaC18H26ClN3O3S
Molecular Weight399.94 g/mol
Exact Mass399.14
IUPAC NameN-(5-chloro-2-piperidin-1-ylphenyl)-3-(methylsulfonylmethyl)pyrrolidine-1-carboxamide
SMILESCS(=O)(=O)CC1CCN(C(=O)Nc2cc(Cl)ccc2N2CCCCC2)C1
InChIInChI=1S/C18H26ClN3O3S/c1-26(24,25)13-14-7-10-22(12-14)18(23)20-16-11-15(19)5-6-17(16)21-8-3-2-4-9-21/h5-6,11,14H,2-4,7-10,12-13H2,1H3,(H,20,23)
InChIKeyRTOACHKWGAIOQU-UHFFFAOYSA-N
XLogP3.23
TPSA69.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.94
LogP ≤ 53.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(3R)-3-[[ethyl(methyl)amino]methyl]-N-(2-piperidin-1-ylphenyl)pyrrolidine-1-carboxamide
CID 95786677
2-(4-chlorophenyl)sulfonyl-N-(5-chloro-2-piperidin-1-ylphenyl)acetamide
CID 38705177
N-(2,5-dichlorophenyl)-3-(2-hydroxyethyl)pyrrolidine-1-carboxamide
CID 115667783
1-(5-chloro-2-piperidin-1-ylphenyl)-3-propylurea
CID 47103290
N-(5-chloro-2-pyrrolidin-1-ylphenyl)-2-methoxyacetamide
CID 47108337
N-[5-chloro-2-(4-methylpiperazin-1-yl)phenyl]cyclohexanecarboxamide
CID 18082339
2-(benzenesulfonyl)-N-(5-chloro-2-piperidin-1-ylphenyl)acetamide
CID 3917226
(3S)-3-amino-N-(2,5-dichlorophenyl)pyrrolidine-1-carboxamide
CID 113282412
4-amino-N-(5-chloro-2-piperidin-1-ylphenyl)butanamide
CID 119829370
1-(4-chlorobenzoyl)-N-[5-chloro-2-(4-methylpiperazin-1-yl)phenyl]piperidine-3-carboxamide
CID 112794351
1-[[5-chloro-2-(cyclobutylmethoxy)phenyl]carbamoyl]pyrrolidine-3-carboxylic acid
CID 122091053
(1S)-2,2-dichloro-N-(5-chloro-2-piperidin-1-ylphenyl)-1-methylcyclopropane-1-carboxamide
CID 26209054

Frequently Asked Questions

What is the IUPAC name of N-(5-chloro-2-piperidin-1-ylphenyl)-3-(methylsulfonylmethyl)pyrrolidine-1-carboxamide?
The IUPAC name of N-(5-chloro-2-piperidin-1-ylphenyl)-3-(methylsulfonylmethyl)pyrrolidine-1-carboxamide (CID 167840474) is N-(5-chloro-2-piperidin-1-ylphenyl)-3-(methylsulfonylmethyl)pyrrolidine-1-carboxamide.
What is the SMILES notation for N-(5-chloro-2-piperidin-1-ylphenyl)-3-(methylsulfonylmethyl)pyrrolidine-1-carboxamide?
The canonical SMILES for N-(5-chloro-2-piperidin-1-ylphenyl)-3-(methylsulfonylmethyl)pyrrolidine-1-carboxamide is CS(=O)(=O)CC1CCN(C(=O)Nc2cc(Cl)ccc2N2CCCCC2)C1.
What is the InChIKey of N-(5-chloro-2-piperidin-1-ylphenyl)-3-(methylsulfonylmethyl)pyrrolidine-1-carboxamide?
The InChIKey is RTOACHKWGAIOQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26ClN3O3S/c1-26(24,25)13-14-7-10-22(12-14)18(23)20-16-11-15(19)5-6-17(16)21-8-3-2-4-9-21/h5-6,11,14H,2-4,7-10,12-13H2,1H3,(H,20,23).
What are the key properties of N-(5-chloro-2-piperidin-1-ylphenyl)-3-(methylsulfonylmethyl)pyrrolidine-1-carboxamide?
N-(5-chloro-2-piperidin-1-ylphenyl)-3-(methylsulfonylmethyl)pyrrolidine-1-carboxamide has a molecular weight of 399.94 g/mol, XLogP of 3.23, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5-chloro-2-piperidin-1-ylphenyl)-3-(methylsulfonylmethyl)pyrrolidine-1-carboxamide is sourced from PubChem (CID 167840474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).