(2R)-1-(benzenesulfonyl)-4-(2-chloro-4-nitrophenyl)-2-methylpiperazine

C17H18ClN3O4S — CID 7319814

IUPAC(2R)-1-(benzenesulfonyl)-4-(2-chloro-4-nitrophenyl)-2-methylpiperazine
SMILESC[C@@H]1CN(c2ccc([N+](=O)[O-])cc2Cl)CCN1S(=O)(=O)c1ccccc1
InChIInChI=1S/C17H18ClN3O4S/c1-13-12-19(17-8-7-14(21(22)23)11-16(17)18)9-10-20(13)26(24,25)15-5-3-2-4-6-15/h2-8,11,13H,9-10,12H2,1H3/t13-/m1/s1
InChIKeyJYFHWOHMCMFXAO-CYBMUJFWSA-N
MW395.87 g/mol
LogP3.15
Rot. Bonds4

About (2R)-1-(benzenesulfonyl)-4-(2-chloro-4-nitrophenyl)-2-methylpiperazine

(2R)-1-(benzenesulfonyl)-4-(2-chloro-4-nitrophenyl)-2-methylpiperazine (PubChem CID 7319814) has the molecular formula C17H18ClN3O4S and a molecular weight of 395.87 g/mol. Its IUPAC name is (2R)-1-(benzenesulfonyl)-4-(2-chloro-4-nitrophenyl)-2-methylpiperazine.

Molecular Properties

Compound Name(2R)-1-(benzenesulfonyl)-4-(2-chloro-4-nitrophenyl)-2-methylpiperazine
PubChem CID7319814
Molecular FormulaC17H18ClN3O4S
Molecular Weight395.87 g/mol
Exact Mass395.07
IUPAC Name(2R)-1-(benzenesulfonyl)-4-(2-chloro-4-nitrophenyl)-2-methylpiperazine
SMILESC[C@@H]1CN(c2ccc([N+](=O)[O-])cc2Cl)CCN1S(=O)(=O)c1ccccc1
InChIInChI=1S/C17H18ClN3O4S/c1-13-12-19(17-8-7-14(21(22)23)11-16(17)18)9-10-20(13)26(24,25)15-5-3-2-4-6-15/h2-8,11,13H,9-10,12H2,1H3/t13-/m1/s1
InChIKeyJYFHWOHMCMFXAO-CYBMUJFWSA-N
XLogP3.15
TPSA83.76 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.87
LogP ≤ 53.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(2S)-1-(benzenesulfonyl)-2-methyl-4-(4-nitrophenyl)piperazine
CID 7319813
(2R)-4-(2,4-dinitrophenyl)-2-methyl-1-(3-nitrophenyl)sulfonylpiperazine
CID 98095293
[(2S)-4-(2-chloro-4-nitrophenyl)-2-methylpiperazin-1-yl]-phenylmethanone
CID 7289674
1-(benzenesulfonyl)-2-methyl-4-phenylpiperazine
CID 110707939
1-(2-chloro-4-nitrophenyl)-4-(4-chlorophenyl)sulfonylpiperazine
CID 2855419
1,4-bis(2-chloro-4-nitrophenyl)piperazine
CID 3829099
[(2S)-4-(2-chloro-4-nitrophenyl)-2-methylpiperazin-1-yl]-(4-methylphenyl)methanone
CID 11881636
2-[4-(benzenesulfonyl)piperazin-1-yl]-5-nitrobenzonitrile
CID 4314377
1-(2-chloro-4-nitrophenyl)-4-methylsulfonylpiperazine
CID 2855626
1-(2-chloro-4-nitrophenyl)-4-(3,4-dichlorophenyl)sulfonylpiperazine
CID 2931061
(2S)-1-(4-chlorophenyl)sulfonyl-2-methyl-4-(4-nitro-3-piperidin-1-ylphenyl)piperazine
CID 41186769
(2-bromophenyl)-[4-(2-chloro-4-nitrophenyl)-2,6-dimethylpiperazin-1-yl]methanone
CID 2919949

Frequently Asked Questions

What is the IUPAC name of (2R)-1-(benzenesulfonyl)-4-(2-chloro-4-nitrophenyl)-2-methylpiperazine?
The IUPAC name of (2R)-1-(benzenesulfonyl)-4-(2-chloro-4-nitrophenyl)-2-methylpiperazine (CID 7319814) is (2R)-1-(benzenesulfonyl)-4-(2-chloro-4-nitrophenyl)-2-methylpiperazine.
What is the SMILES notation for (2R)-1-(benzenesulfonyl)-4-(2-chloro-4-nitrophenyl)-2-methylpiperazine?
The canonical SMILES for (2R)-1-(benzenesulfonyl)-4-(2-chloro-4-nitrophenyl)-2-methylpiperazine is C[C@@H]1CN(c2ccc([N+](=O)[O-])cc2Cl)CCN1S(=O)(=O)c1ccccc1.
What is the InChIKey of (2R)-1-(benzenesulfonyl)-4-(2-chloro-4-nitrophenyl)-2-methylpiperazine?
The InChIKey is JYFHWOHMCMFXAO-CYBMUJFWSA-N. The full InChI is InChI=1S/C17H18ClN3O4S/c1-13-12-19(17-8-7-14(21(22)23)11-16(17)18)9-10-20(13)26(24,25)15-5-3-2-4-6-15/h2-8,11,13H,9-10,12H2,1H3/t13-/m1/s1.
What are the key properties of (2R)-1-(benzenesulfonyl)-4-(2-chloro-4-nitrophenyl)-2-methylpiperazine?
(2R)-1-(benzenesulfonyl)-4-(2-chloro-4-nitrophenyl)-2-methylpiperazine has a molecular weight of 395.87 g/mol, XLogP of 3.15, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-1-(benzenesulfonyl)-4-(2-chloro-4-nitrophenyl)-2-methylpiperazine is sourced from PubChem (CID 7319814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).