(2,3-dimethyl-5-methylsulfonylphenyl)-(3-piperazin-1-ylpyrrolidin-1-yl)methanone;hydrochloride

C18H28ClN3O3S — CID 120997159

IUPAC(2,3-dimethyl-5-methylsulfonylphenyl)-(3-piperazin-1-ylpyrrolidin-1-yl)methanone;hydrochloride
SMILESCc1cc(S(C)(=O)=O)cc(C(=O)N2CCC(N3CCNCC3)C2)c1C.Cl
InChIInChI=1S/C18H27N3O3S.ClH/c1-13-10-16(25(3,23)24)11-17(14(13)2)18(22)21-7-4-15(12-21)20-8-5-19-6-9-20;/h10-11,15,19H,4-9,12H2,1-3H3;1H
InChIKeyOLKVMTLEBMUOFE-UHFFFAOYSA-N
MW401.96 g/mol
LogP1.25
Rot. Bonds3

About (2,3-dimethyl-5-methylsulfonylphenyl)-(3-piperazin-1-ylpyrrolidin-1-yl)methanone;hydrochloride

(2,3-dimethyl-5-methylsulfonylphenyl)-(3-piperazin-1-ylpyrrolidin-1-yl)methanone;hydrochloride (PubChem CID 120997159) has the molecular formula C18H28ClN3O3S and a molecular weight of 401.96 g/mol. Its IUPAC name is (2,3-dimethyl-5-methylsulfonylphenyl)-(3-piperazin-1-ylpyrrolidin-1-yl)methanone;hydrochloride.

Molecular Properties

Compound Name(2,3-dimethyl-5-methylsulfonylphenyl)-(3-piperazin-1-ylpyrrolidin-1-yl)methanone;hydrochloride
PubChem CID120997159
Molecular FormulaC18H28ClN3O3S
Molecular Weight401.96 g/mol
Exact Mass401.15
IUPAC Name(2,3-dimethyl-5-methylsulfonylphenyl)-(3-piperazin-1-ylpyrrolidin-1-yl)methanone;hydrochloride
SMILESCc1cc(S(C)(=O)=O)cc(C(=O)N2CCC(N3CCNCC3)C2)c1C.Cl
InChIInChI=1S/C18H27N3O3S.ClH/c1-13-10-16(25(3,23)24)11-17(14(13)2)18(22)21-7-4-15(12-21)20-8-5-19-6-9-20;/h10-11,15,19H,4-9,12H2,1-3H3;1H
InChIKeyOLKVMTLEBMUOFE-UHFFFAOYSA-N
XLogP1.25
TPSA69.72 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.96
LogP ≤ 51.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(2,3-dimethyl-5-methylsulfonylphenyl)-(4-pyrrolidin-3-ylpiperidin-1-yl)methanone
CID 167920755
(3,5-dimethylphenyl)-(3-piperazin-1-ylpyrrolidin-1-yl)methanone
CID 120994448
4-methoxy-3-(3-piperazin-1-ylpyrrolidine-1-carbonyl)benzenesulfonamide;hydrochloride
CID 120994866
(2-chloro-4-fluoro-5-methylphenyl)-(3-piperazin-1-ylpyrrolidin-1-yl)methanone
CID 120996493
(3-piperazin-1-ylpyrrolidin-1-yl)-(2,4,5-trimethoxyphenyl)methanone
CID 120997118
(4,5-dichloro-2-methoxyphenyl)-(3-piperazin-1-ylpyrrolidin-1-yl)methanone;hydrochloride
CID 120996486
(3-ethylsulfonylphenyl)-(3-piperazin-1-ylpyrrolidin-1-yl)methanone;hydrochloride
CID 120995192
(2-bromophenyl)-(3-piperazin-1-ylpyrrolidin-1-yl)methanone;hydrochloride
CID 120995656
(4-chloro-2-fluorophenyl)-(3-piperazin-1-ylpyrrolidin-1-yl)methanone;hydrochloride
CID 120995650
(2-chloro-5-phenylphenyl)-(3-piperazin-1-ylpyrrolidin-1-yl)methanone;hydrochloride
CID 120997706
(2-chloro-5-methylsulfanylphenyl)-(3-piperazin-1-ylpyrrolidin-1-yl)methanone
CID 120997116
3-(3,5-dimethylazepane-1-carbonyl)-4,5-dimethylbenzenesulfonamide
CID 102560580

Frequently Asked Questions

What is the IUPAC name of (2,3-dimethyl-5-methylsulfonylphenyl)-(3-piperazin-1-ylpyrrolidin-1-yl)methanone;hydrochloride?
The IUPAC name of (2,3-dimethyl-5-methylsulfonylphenyl)-(3-piperazin-1-ylpyrrolidin-1-yl)methanone;hydrochloride (CID 120997159) is (2,3-dimethyl-5-methylsulfonylphenyl)-(3-piperazin-1-ylpyrrolidin-1-yl)methanone;hydrochloride.
What is the SMILES notation for (2,3-dimethyl-5-methylsulfonylphenyl)-(3-piperazin-1-ylpyrrolidin-1-yl)methanone;hydrochloride?
The canonical SMILES for (2,3-dimethyl-5-methylsulfonylphenyl)-(3-piperazin-1-ylpyrrolidin-1-yl)methanone;hydrochloride is Cc1cc(S(C)(=O)=O)cc(C(=O)N2CCC(N3CCNCC3)C2)c1C.Cl.
What is the InChIKey of (2,3-dimethyl-5-methylsulfonylphenyl)-(3-piperazin-1-ylpyrrolidin-1-yl)methanone;hydrochloride?
The InChIKey is OLKVMTLEBMUOFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27N3O3S.ClH/c1-13-10-16(25(3,23)24)11-17(14(13)2)18(22)21-7-4-15(12-21)20-8-5-19-6-9-20;/h10-11,15,19H,4-9,12H2,1-3H3;1H.
What are the key properties of (2,3-dimethyl-5-methylsulfonylphenyl)-(3-piperazin-1-ylpyrrolidin-1-yl)methanone;hydrochloride?
(2,3-dimethyl-5-methylsulfonylphenyl)-(3-piperazin-1-ylpyrrolidin-1-yl)methanone;hydrochloride has a molecular weight of 401.96 g/mol, XLogP of 1.25, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2,3-dimethyl-5-methylsulfonylphenyl)-(3-piperazin-1-ylpyrrolidin-1-yl)methanone;hydrochloride is sourced from PubChem (CID 120997159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).