[1-(4-chloro-3-piperidin-1-ylsulfonylbenzoyl)piperidin-4-yl]-pyrrolidin-1-ylmethanone

C22H30ClN3O4S — CID 55469270

IUPAC[1-(4-chloro-3-piperidin-1-ylsulfonylbenzoyl)piperidin-4-yl]-pyrrolidin-1-ylmethanone
SMILESO=C(c1ccc(Cl)c(S(=O)(=O)N2CCCCC2)c1)N1CCC(C(=O)N2CCCC2)CC1
InChIInChI=1S/C22H30ClN3O4S/c23-19-7-6-18(16-20(19)31(29,30)26-12-2-1-3-13-26)22(28)25-14-8-17(9-15-25)21(27)24-10-4-5-11-24/h6-7,16-17H,1-5,8-15H2
InChIKeyMHKOOGMLCNDCDA-UHFFFAOYSA-N
MW468.02 g/mol
LogP2.99
Rot. Bonds4

About [1-(4-chloro-3-piperidin-1-ylsulfonylbenzoyl)piperidin-4-yl]-pyrrolidin-1-ylmethanone

[1-(4-chloro-3-piperidin-1-ylsulfonylbenzoyl)piperidin-4-yl]-pyrrolidin-1-ylmethanone (PubChem CID 55469270) has the molecular formula C22H30ClN3O4S and a molecular weight of 468.02 g/mol. Its IUPAC name is [1-(4-chloro-3-piperidin-1-ylsulfonylbenzoyl)piperidin-4-yl]-pyrrolidin-1-ylmethanone.

Molecular Properties

Compound Name[1-(4-chloro-3-piperidin-1-ylsulfonylbenzoyl)piperidin-4-yl]-pyrrolidin-1-ylmethanone
PubChem CID55469270
Molecular FormulaC22H30ClN3O4S
Molecular Weight468.02 g/mol
Exact Mass467.16
IUPAC Name[1-(4-chloro-3-piperidin-1-ylsulfonylbenzoyl)piperidin-4-yl]-pyrrolidin-1-ylmethanone
SMILESO=C(c1ccc(Cl)c(S(=O)(=O)N2CCCCC2)c1)N1CCC(C(=O)N2CCCC2)CC1
InChIInChI=1S/C22H30ClN3O4S/c23-19-7-6-18(16-20(19)31(29,30)26-12-2-1-3-13-26)22(28)25-14-8-17(9-15-25)21(27)24-10-4-5-11-24/h6-7,16-17H,1-5,8-15H2
InChIKeyMHKOOGMLCNDCDA-UHFFFAOYSA-N
XLogP2.99
TPSA78.00 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.02
LogP ≤ 52.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-chloro-N,N-diethyl-5-[4-(piperidine-1-carbonyl)piperidine-1-carbonyl]benzenesulfonamide
CID 55340217
[3-(4-benzylpiperidin-1-yl)sulfonyl-4-chlorophenyl]-piperidin-1-ylmethanone
CID 134016677
(4-chloro-3-pyrrolidin-1-ylsulfonylphenyl)-[(3S)-3-(trifluoromethyl)piperidin-1-yl]methanone
CID 41440360
(4-chloro-3-piperidin-1-ylsulfonylphenyl)-(2-cyclohexylpyrrolidin-1-yl)methanone
CID 47063019
[3-(azepan-1-ylsulfonyl)-4-chlorophenyl]-(4-pyrimidin-2-ylpiperazin-1-yl)methanone
CID 2479205
[1-[1-(3,4-dichlorobenzoyl)piperidine-3-carbonyl]piperidin-4-yl]-pyrrolidin-1-ylmethanone
CID 55632984
ethyl (3S)-1-(4-chloro-3-piperidin-1-ylsulfonylbenzoyl)piperidine-3-carboxylate
CID 42524067
1-(4-methyl-3-piperidin-1-ylsulfonylbenzoyl)piperidine-4-carboxylic acid
CID 45426942
cyclohexyl-[4-(3,4-dichlorobenzoyl)-1,4-diazepan-1-yl]methanone
CID 108543908
1-[5-[4-(azepane-1-carbonyl)piperidine-1-carbonyl]-2-chlorophenyl]pyrrolidin-2-one
CID 17474999
(4-chloro-3-morpholin-4-ylsulfonylphenyl)-morpholin-4-ylmethanone
CID 1087746
[1-(3-chlorobenzoyl)piperidin-4-yl]-piperidin-1-ylmethanone
CID 113003036

Frequently Asked Questions

What is the IUPAC name of [1-(4-chloro-3-piperidin-1-ylsulfonylbenzoyl)piperidin-4-yl]-pyrrolidin-1-ylmethanone?
The IUPAC name of [1-(4-chloro-3-piperidin-1-ylsulfonylbenzoyl)piperidin-4-yl]-pyrrolidin-1-ylmethanone (CID 55469270) is [1-(4-chloro-3-piperidin-1-ylsulfonylbenzoyl)piperidin-4-yl]-pyrrolidin-1-ylmethanone.
What is the SMILES notation for [1-(4-chloro-3-piperidin-1-ylsulfonylbenzoyl)piperidin-4-yl]-pyrrolidin-1-ylmethanone?
The canonical SMILES for [1-(4-chloro-3-piperidin-1-ylsulfonylbenzoyl)piperidin-4-yl]-pyrrolidin-1-ylmethanone is O=C(c1ccc(Cl)c(S(=O)(=O)N2CCCCC2)c1)N1CCC(C(=O)N2CCCC2)CC1.
What is the InChIKey of [1-(4-chloro-3-piperidin-1-ylsulfonylbenzoyl)piperidin-4-yl]-pyrrolidin-1-ylmethanone?
The InChIKey is MHKOOGMLCNDCDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30ClN3O4S/c23-19-7-6-18(16-20(19)31(29,30)26-12-2-1-3-13-26)22(28)25-14-8-17(9-15-25)21(27)24-10-4-5-11-24/h6-7,16-17H,1-5,8-15H2.
What are the key properties of [1-(4-chloro-3-piperidin-1-ylsulfonylbenzoyl)piperidin-4-yl]-pyrrolidin-1-ylmethanone?
[1-(4-chloro-3-piperidin-1-ylsulfonylbenzoyl)piperidin-4-yl]-pyrrolidin-1-ylmethanone has a molecular weight of 468.02 g/mol, XLogP of 2.99, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(4-chloro-3-piperidin-1-ylsulfonylbenzoyl)piperidin-4-yl]-pyrrolidin-1-ylmethanone is sourced from PubChem (CID 55469270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).