1-acetyl-N-(2-chloro-5-pyrrolidin-1-ylsulfonylphenyl)piperidine-4-carboxamide

C18H24ClN3O4S — CID 9460845

IUPAC1-acetyl-N-(2-chloro-5-pyrrolidin-1-ylsulfonylphenyl)piperidine-4-carboxamide
SMILESCC(=O)N1CCC(C(=O)Nc2cc(S(=O)(=O)N3CCCC3)ccc2Cl)CC1
InChIInChI=1S/C18H24ClN3O4S/c1-13(23)21-10-6-14(7-11-21)18(24)20-17-12-15(4-5-16(17)19)27(25,26)22-8-2-3-9-22/h4-5,12,14H,2-3,6-11H2,1H3,(H,20,24)
InChIKeyCYMSMNMJPOKBDH-UHFFFAOYSA-N
MW413.93 g/mol
LogP2.32
Rot. Bonds4

About 1-acetyl-N-(2-chloro-5-pyrrolidin-1-ylsulfonylphenyl)piperidine-4-carboxamide

1-acetyl-N-(2-chloro-5-pyrrolidin-1-ylsulfonylphenyl)piperidine-4-carboxamide (PubChem CID 9460845) has the molecular formula C18H24ClN3O4S and a molecular weight of 413.93 g/mol. Its IUPAC name is 1-acetyl-N-(2-chloro-5-pyrrolidin-1-ylsulfonylphenyl)piperidine-4-carboxamide.

Molecular Properties

Compound Name1-acetyl-N-(2-chloro-5-pyrrolidin-1-ylsulfonylphenyl)piperidine-4-carboxamide
PubChem CID9460845
Molecular FormulaC18H24ClN3O4S
Molecular Weight413.93 g/mol
Exact Mass413.12
IUPAC Name1-acetyl-N-(2-chloro-5-pyrrolidin-1-ylsulfonylphenyl)piperidine-4-carboxamide
SMILESCC(=O)N1CCC(C(=O)Nc2cc(S(=O)(=O)N3CCCC3)ccc2Cl)CC1
InChIInChI=1S/C18H24ClN3O4S/c1-13(23)21-10-6-14(7-11-21)18(24)20-17-12-15(4-5-16(17)19)27(25,26)22-8-2-3-9-22/h4-5,12,14H,2-3,6-11H2,1H3,(H,20,24)
InChIKeyCYMSMNMJPOKBDH-UHFFFAOYSA-N
XLogP2.32
TPSA86.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.93
LogP ≤ 52.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-acetyl-N-(2-chloro-5-morpholin-4-ylsulfonylphenyl)piperidine-4-carboxamide
CID 108792177
N-(2-chloro-5-morpholin-4-ylsulfonylphenyl)cyclobutanecarboxamide
CID 17475932
1-acetyl-N-(3-piperidin-1-ylsulfonylphenyl)piperidine-4-carboxamide
CID 31297742
1-(4-acetylphenyl)sulfonyl-N-(2,5-dichlorophenyl)piperidine-4-carboxamide
CID 26577801
N-[(2-chloro-5-pyrrolidin-1-ylsulfonylphenyl)carbamothioyl]cyclohexanecarboxamide
CID 4056583
N-[2-chloro-5-(diethylsulfamoyl)phenyl]-1-(pyrrolidine-1-carbonyl)piperidine-4-carboxamide
CID 55752758
N-(2-methyl-5-piperidin-1-ylsulfonylphenyl)cyclohexanecarboxamide
CID 18074440
(2R)-N-(2-chloro-5-piperidin-1-ylsulfonylphenyl)-2-pyrrolidin-1-ylpropanamide
CID 7858761
(2R)-N-(2-chloro-5-piperidin-1-ylsulfonylphenyl)-2-pyrrolidin-1-ium-1-ylpropanamide
CID 7858760
N-[2-(dimethylamino)-5-piperidin-1-ylsulfonylphenyl]cyclopropanecarboxamide
CID 26292561
N-(2-methoxy-5-pyrrolidin-1-ylsulfonylphenyl)-1-methylpiperidine-4-carboxamide
CID 99970714
N-(2-chlorophenyl)-1-naphthalen-2-ylsulfonylpiperidine-4-carboxamide
CID 26574910

Frequently Asked Questions

What is the IUPAC name of 1-acetyl-N-(2-chloro-5-pyrrolidin-1-ylsulfonylphenyl)piperidine-4-carboxamide?
The IUPAC name of 1-acetyl-N-(2-chloro-5-pyrrolidin-1-ylsulfonylphenyl)piperidine-4-carboxamide (CID 9460845) is 1-acetyl-N-(2-chloro-5-pyrrolidin-1-ylsulfonylphenyl)piperidine-4-carboxamide.
What is the SMILES notation for 1-acetyl-N-(2-chloro-5-pyrrolidin-1-ylsulfonylphenyl)piperidine-4-carboxamide?
The canonical SMILES for 1-acetyl-N-(2-chloro-5-pyrrolidin-1-ylsulfonylphenyl)piperidine-4-carboxamide is CC(=O)N1CCC(C(=O)Nc2cc(S(=O)(=O)N3CCCC3)ccc2Cl)CC1.
What is the InChIKey of 1-acetyl-N-(2-chloro-5-pyrrolidin-1-ylsulfonylphenyl)piperidine-4-carboxamide?
The InChIKey is CYMSMNMJPOKBDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24ClN3O4S/c1-13(23)21-10-6-14(7-11-21)18(24)20-17-12-15(4-5-16(17)19)27(25,26)22-8-2-3-9-22/h4-5,12,14H,2-3,6-11H2,1H3,(H,20,24).
What are the key properties of 1-acetyl-N-(2-chloro-5-pyrrolidin-1-ylsulfonylphenyl)piperidine-4-carboxamide?
1-acetyl-N-(2-chloro-5-pyrrolidin-1-ylsulfonylphenyl)piperidine-4-carboxamide has a molecular weight of 413.93 g/mol, XLogP of 2.32, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-acetyl-N-(2-chloro-5-pyrrolidin-1-ylsulfonylphenyl)piperidine-4-carboxamide is sourced from PubChem (CID 9460845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).