(2S)-2-amino-1-[4-(2,4-difluorophenyl)sulfonylpiperazin-1-yl]-3,3-dimethylbutan-1-one;hydrochloride

C16H24ClF2N3O3S — CID 119692242

IUPAC(2S)-2-amino-1-[4-(2,4-difluorophenyl)sulfonylpiperazin-1-yl]-3,3-dimethylbutan-1-one;hydrochloride
SMILESCC(C)(C)[C@H](N)C(=O)N1CCN(S(=O)(=O)c2ccc(F)cc2F)CC1.Cl
InChIInChI=1S/C16H23F2N3O3S.ClH/c1-16(2,3)14(19)15(22)20-6-8-21(9-7-20)25(23,24)13-5-4-11(17)10-12(13)18;/h4-5,10,14H,6-9,19H2,1-3H3;1H/t14-;/m1./s1
InChIKeyNAUVALAQUDRSQF-PFEQFJNWSA-N
MW411.90 g/mol
LogP1.59
Rot. Bonds3

About (2S)-2-amino-1-[4-(2,4-difluorophenyl)sulfonylpiperazin-1-yl]-3,3-dimethylbutan-1-one;hydrochloride

(2S)-2-amino-1-[4-(2,4-difluorophenyl)sulfonylpiperazin-1-yl]-3,3-dimethylbutan-1-one;hydrochloride (PubChem CID 119692242) has the molecular formula C16H24ClF2N3O3S and a molecular weight of 411.90 g/mol. Its IUPAC name is (2S)-2-amino-1-[4-(2,4-difluorophenyl)sulfonylpiperazin-1-yl]-3,3-dimethylbutan-1-one;hydrochloride.

Molecular Properties

Compound Name(2S)-2-amino-1-[4-(2,4-difluorophenyl)sulfonylpiperazin-1-yl]-3,3-dimethylbutan-1-one;hydrochloride
PubChem CID119692242
Molecular FormulaC16H24ClF2N3O3S
Molecular Weight411.90 g/mol
Exact Mass411.12
IUPAC Name(2S)-2-amino-1-[4-(2,4-difluorophenyl)sulfonylpiperazin-1-yl]-3,3-dimethylbutan-1-one;hydrochloride
SMILESCC(C)(C)[C@H](N)C(=O)N1CCN(S(=O)(=O)c2ccc(F)cc2F)CC1.Cl
InChIInChI=1S/C16H23F2N3O3S.ClH/c1-16(2,3)14(19)15(22)20-6-8-21(9-7-20)25(23,24)13-5-4-11(17)10-12(13)18;/h4-5,10,14H,6-9,19H2,1-3H3;1H/t14-;/m1./s1
InChIKeyNAUVALAQUDRSQF-PFEQFJNWSA-N
XLogP1.59
TPSA83.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.90
LogP ≤ 51.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-[4-(2,4-difluorophenyl)sulfonylpiperazin-1-yl]-2-methylpropan-1-one
CID 51169740
4-amino-1-[4-(2,4-difluorophenyl)sulfonylpiperazin-1-yl]-3-methoxybutan-1-one;hydrochloride
CID 120587315
methyl 4-(2,4-difluorophenyl)sulfonylpiperazine-1-carboxylate
CID 110818577
1-[4-(2,4-difluorophenyl)sulfonylpiperazin-1-yl]prop-2-en-1-one
CID 167882186
2-(2-chlorophenoxy)-1-[4-(2,4-difluorophenyl)sulfonylpiperazin-1-yl]propan-1-one
CID 55575046
1-(2,4-difluorophenyl)sulfonyl-4-methylsulfonylpiperazine
CID 19684016
(2S)-2-amino-3,3-dimethyl-1-(4-naphthalen-2-ylsulfonylpiperazin-1-yl)butan-1-one;hydrochloride
CID 119678251
(2S)-2-amino-1-[4-(2,4-difluoroanilino)piperidin-1-yl]-3,3-dimethylbutan-1-one
CID 67538923
5-[4-[(2S)-2-amino-3,3-dimethylbutanoyl]piperazin-1-yl]sulfonyl-1,3-dihydrobenzimidazol-2-one;hydrochloride
CID 119696032
[4-(2,4-difluorophenyl)sulfonylpiperazin-1-yl]-phenylmethanone
CID 17455845
4-(2,4-difluorophenyl)sulfonyl-N-methylpiperazine-1-carbothioamide
CID 9096997
[4-(2,4-difluorophenyl)sulfonylpiperazin-1-yl]-[4-(dimethylamino)phenyl]methanone
CID 9277342

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-1-[4-(2,4-difluorophenyl)sulfonylpiperazin-1-yl]-3,3-dimethylbutan-1-one;hydrochloride?
The IUPAC name of (2S)-2-amino-1-[4-(2,4-difluorophenyl)sulfonylpiperazin-1-yl]-3,3-dimethylbutan-1-one;hydrochloride (CID 119692242) is (2S)-2-amino-1-[4-(2,4-difluorophenyl)sulfonylpiperazin-1-yl]-3,3-dimethylbutan-1-one;hydrochloride.
What is the SMILES notation for (2S)-2-amino-1-[4-(2,4-difluorophenyl)sulfonylpiperazin-1-yl]-3,3-dimethylbutan-1-one;hydrochloride?
The canonical SMILES for (2S)-2-amino-1-[4-(2,4-difluorophenyl)sulfonylpiperazin-1-yl]-3,3-dimethylbutan-1-one;hydrochloride is CC(C)(C)[C@H](N)C(=O)N1CCN(S(=O)(=O)c2ccc(F)cc2F)CC1.Cl.
What is the InChIKey of (2S)-2-amino-1-[4-(2,4-difluorophenyl)sulfonylpiperazin-1-yl]-3,3-dimethylbutan-1-one;hydrochloride?
The InChIKey is NAUVALAQUDRSQF-PFEQFJNWSA-N. The full InChI is InChI=1S/C16H23F2N3O3S.ClH/c1-16(2,3)14(19)15(22)20-6-8-21(9-7-20)25(23,24)13-5-4-11(17)10-12(13)18;/h4-5,10,14H,6-9,19H2,1-3H3;1H/t14-;/m1./s1.
What are the key properties of (2S)-2-amino-1-[4-(2,4-difluorophenyl)sulfonylpiperazin-1-yl]-3,3-dimethylbutan-1-one;hydrochloride?
(2S)-2-amino-1-[4-(2,4-difluorophenyl)sulfonylpiperazin-1-yl]-3,3-dimethylbutan-1-one;hydrochloride has a molecular weight of 411.90 g/mol, XLogP of 1.59, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-1-[4-(2,4-difluorophenyl)sulfonylpiperazin-1-yl]-3,3-dimethylbutan-1-one;hydrochloride is sourced from PubChem (CID 119692242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).