(4,4-difluoropyrrolidin-2-yl)-[4-(1,2-dimethylimidazol-4-yl)sulfonylpiperazin-1-yl]methanone;hydrochloride

C14H22ClF2N5O3S — CID 120955000

IUPAC(4,4-difluoropyrrolidin-2-yl)-[4-(1,2-dimethylimidazol-4-yl)sulfonylpiperazin-1-yl]methanone;hydrochloride
SMILESCc1nc(S(=O)(=O)N2CCN(C(=O)C3CC(F)(F)CN3)CC2)cn1C.Cl
InChIInChI=1S/C14H21F2N5O3S.ClH/c1-10-18-12(8-19(10)2)25(23,24)21-5-3-20(4-6-21)13(22)11-7-14(15,16)9-17-11;/h8,11,17H,3-7,9H2,1-2H3;1H
InChIKeyRUNYAJNOINSQAF-UHFFFAOYSA-N
MW413.88 g/mol
LogP-0.02
Rot. Bonds3

About (4,4-difluoropyrrolidin-2-yl)-[4-(1,2-dimethylimidazol-4-yl)sulfonylpiperazin-1-yl]methanone;hydrochloride

(4,4-difluoropyrrolidin-2-yl)-[4-(1,2-dimethylimidazol-4-yl)sulfonylpiperazin-1-yl]methanone;hydrochloride (PubChem CID 120955000) has the molecular formula C14H22ClF2N5O3S and a molecular weight of 413.88 g/mol. Its IUPAC name is (4,4-difluoropyrrolidin-2-yl)-[4-(1,2-dimethylimidazol-4-yl)sulfonylpiperazin-1-yl]methanone;hydrochloride.

Molecular Properties

Compound Name(4,4-difluoropyrrolidin-2-yl)-[4-(1,2-dimethylimidazol-4-yl)sulfonylpiperazin-1-yl]methanone;hydrochloride
PubChem CID120955000
Molecular FormulaC14H22ClF2N5O3S
Molecular Weight413.88 g/mol
Exact Mass413.11
IUPAC Name(4,4-difluoropyrrolidin-2-yl)-[4-(1,2-dimethylimidazol-4-yl)sulfonylpiperazin-1-yl]methanone;hydrochloride
SMILESCc1nc(S(=O)(=O)N2CCN(C(=O)C3CC(F)(F)CN3)CC2)cn1C.Cl
InChIInChI=1S/C14H21F2N5O3S.ClH/c1-10-18-12(8-19(10)2)25(23,24)21-5-3-20(4-6-21)13(22)11-7-14(15,16)9-17-11;/h8,11,17H,3-7,9H2,1-2H3;1H
InChIKeyRUNYAJNOINSQAF-UHFFFAOYSA-N
XLogP-0.02
TPSA87.54 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.88
LogP ≤ 5-0.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (4,4-difluoropyrrolidin-2-yl)-[4-(1,2-dimethylimidazol-4-yl)sulfonylpiperazin-1-yl]methanone;hydrochloride?
The IUPAC name of (4,4-difluoropyrrolidin-2-yl)-[4-(1,2-dimethylimidazol-4-yl)sulfonylpiperazin-1-yl]methanone;hydrochloride (CID 120955000) is (4,4-difluoropyrrolidin-2-yl)-[4-(1,2-dimethylimidazol-4-yl)sulfonylpiperazin-1-yl]methanone;hydrochloride.
What is the SMILES notation for (4,4-difluoropyrrolidin-2-yl)-[4-(1,2-dimethylimidazol-4-yl)sulfonylpiperazin-1-yl]methanone;hydrochloride?
The canonical SMILES for (4,4-difluoropyrrolidin-2-yl)-[4-(1,2-dimethylimidazol-4-yl)sulfonylpiperazin-1-yl]methanone;hydrochloride is Cc1nc(S(=O)(=O)N2CCN(C(=O)C3CC(F)(F)CN3)CC2)cn1C.Cl.
What is the InChIKey of (4,4-difluoropyrrolidin-2-yl)-[4-(1,2-dimethylimidazol-4-yl)sulfonylpiperazin-1-yl]methanone;hydrochloride?
The InChIKey is RUNYAJNOINSQAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21F2N5O3S.ClH/c1-10-18-12(8-19(10)2)25(23,24)21-5-3-20(4-6-21)13(22)11-7-14(15,16)9-17-11;/h8,11,17H,3-7,9H2,1-2H3;1H.
What are the key properties of (4,4-difluoropyrrolidin-2-yl)-[4-(1,2-dimethylimidazol-4-yl)sulfonylpiperazin-1-yl]methanone;hydrochloride?
(4,4-difluoropyrrolidin-2-yl)-[4-(1,2-dimethylimidazol-4-yl)sulfonylpiperazin-1-yl]methanone;hydrochloride has a molecular weight of 413.88 g/mol, XLogP of -0.02, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4,4-difluoropyrrolidin-2-yl)-[4-(1,2-dimethylimidazol-4-yl)sulfonylpiperazin-1-yl]methanone;hydrochloride is sourced from PubChem (CID 120955000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).