(2S)-2-amino-1-[4-(2,5-dichlorophenyl)sulfonylpiperazin-1-yl]propan-1-one;hydrochloride

C13H18Cl3N3O3S — CID 119265676

IUPAC(2S)-2-amino-1-[4-(2,5-dichlorophenyl)sulfonylpiperazin-1-yl]propan-1-one;hydrochloride
SMILESC[C@H](N)C(=O)N1CCN(S(=O)(=O)c2cc(Cl)ccc2Cl)CC1.Cl
InChIInChI=1S/C13H17Cl2N3O3S.ClH/c1-9(16)13(19)17-4-6-18(7-5-17)22(20,21)12-8-10(14)2-3-11(12)15;/h2-3,8-9H,4-7,16H2,1H3;1H/t9-;/m0./s1
InChIKeyJLAKVPITUZGGLO-FVGYRXGTSA-N
MW402.73 g/mol
LogP1.60
Rot. Bonds3

About (2S)-2-amino-1-[4-(2,5-dichlorophenyl)sulfonylpiperazin-1-yl]propan-1-one;hydrochloride

(2S)-2-amino-1-[4-(2,5-dichlorophenyl)sulfonylpiperazin-1-yl]propan-1-one;hydrochloride (PubChem CID 119265676) has the molecular formula C13H18Cl3N3O3S and a molecular weight of 402.73 g/mol. Its IUPAC name is (2S)-2-amino-1-[4-(2,5-dichlorophenyl)sulfonylpiperazin-1-yl]propan-1-one;hydrochloride.

Molecular Properties

Compound Name(2S)-2-amino-1-[4-(2,5-dichlorophenyl)sulfonylpiperazin-1-yl]propan-1-one;hydrochloride
PubChem CID119265676
Molecular FormulaC13H18Cl3N3O3S
Molecular Weight402.73 g/mol
Exact Mass401.01
IUPAC Name(2S)-2-amino-1-[4-(2,5-dichlorophenyl)sulfonylpiperazin-1-yl]propan-1-one;hydrochloride
SMILESC[C@H](N)C(=O)N1CCN(S(=O)(=O)c2cc(Cl)ccc2Cl)CC1.Cl
InChIInChI=1S/C13H17Cl2N3O3S.ClH/c1-9(16)13(19)17-4-6-18(7-5-17)22(20,21)12-8-10(14)2-3-11(12)15;/h2-3,8-9H,4-7,16H2,1H3;1H/t9-;/m0./s1
InChIKeyJLAKVPITUZGGLO-FVGYRXGTSA-N
XLogP1.60
TPSA83.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.73
LogP ≤ 51.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(2R)-2-amino-1-[4-[2-chloro-5-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]propan-1-one
CID 119265739
(2R)-2-amino-1-[4-(2-chlorophenyl)sulfonylpiperazin-1-yl]propan-1-one
CID 119269678
1-[4-(2,5-dichlorophenyl)sulfonylpiperazin-1-yl]-2-(1,2,4-triazol-1-yl)propan-1-one
CID 112816166
N-[(2R)-1-[4-(2,5-dichlorophenyl)sulfonylpiperazin-1-yl]-1-oxopropan-2-yl]benzamide
CID 38168403
[4-(2,5-dichlorophenyl)sulfonylpiperazin-1-yl]-pyrrolidin-1-ylmethanone
CID 16615041
(2R)-2-[4-(2,5-dichlorophenyl)sulfonylpiperazin-1-ium-1-yl]propanamide
CID 8748349
[4-(2,5-dichlorophenyl)sulfonylpiperazin-1-yl]-[(1R,2R)-2-methylcyclopropyl]methanone
CID 9496684
2-[4-(2,5-dichlorophenyl)sulfonylpiperazin-1-yl]-N,N-di(propan-2-yl)propanamide
CID 46630724
2-[4-(2,5-dichlorophenyl)sulfonylpiperazin-1-yl]-N,N-di(propan-2-yl)acetamide
CID 27182964
1-(2,5-dichlorophenyl)sulfonylpyrrolidine
CID 767694
2-[4-(2,5-dichlorophenyl)sulfonylpiperazin-1-yl]acetamide
CID 4194583
1-[1-(2,5-dichlorophenyl)sulfonylpiperidin-4-yl]ethanol
CID 103834631

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-1-[4-(2,5-dichlorophenyl)sulfonylpiperazin-1-yl]propan-1-one;hydrochloride?
The IUPAC name of (2S)-2-amino-1-[4-(2,5-dichlorophenyl)sulfonylpiperazin-1-yl]propan-1-one;hydrochloride (CID 119265676) is (2S)-2-amino-1-[4-(2,5-dichlorophenyl)sulfonylpiperazin-1-yl]propan-1-one;hydrochloride.
What is the SMILES notation for (2S)-2-amino-1-[4-(2,5-dichlorophenyl)sulfonylpiperazin-1-yl]propan-1-one;hydrochloride?
The canonical SMILES for (2S)-2-amino-1-[4-(2,5-dichlorophenyl)sulfonylpiperazin-1-yl]propan-1-one;hydrochloride is C[C@H](N)C(=O)N1CCN(S(=O)(=O)c2cc(Cl)ccc2Cl)CC1.Cl.
What is the InChIKey of (2S)-2-amino-1-[4-(2,5-dichlorophenyl)sulfonylpiperazin-1-yl]propan-1-one;hydrochloride?
The InChIKey is JLAKVPITUZGGLO-FVGYRXGTSA-N. The full InChI is InChI=1S/C13H17Cl2N3O3S.ClH/c1-9(16)13(19)17-4-6-18(7-5-17)22(20,21)12-8-10(14)2-3-11(12)15;/h2-3,8-9H,4-7,16H2,1H3;1H/t9-;/m0./s1.
What are the key properties of (2S)-2-amino-1-[4-(2,5-dichlorophenyl)sulfonylpiperazin-1-yl]propan-1-one;hydrochloride?
(2S)-2-amino-1-[4-(2,5-dichlorophenyl)sulfonylpiperazin-1-yl]propan-1-one;hydrochloride has a molecular weight of 402.73 g/mol, XLogP of 1.60, 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-(2,5-dichlorophenyl)sulfonylpiperazin-1-yl]propan-1-one;hydrochloride is sourced from PubChem (CID 119265676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).