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

C17H18ClN3O4S — CID 2890160

IUPAC1-(benzenesulfonyl)-4-(2-chloro-4-nitrophenyl)-2-methylpiperazine
SMILESCC1CN(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
InChIKeyJYFHWOHMCMFXAO-UHFFFAOYSA-N
MW395.87 g/mol
LogP3.15
Rot. Bonds4

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

1-(benzenesulfonyl)-4-(2-chloro-4-nitrophenyl)-2-methylpiperazine (PubChem CID 2890160) has the molecular formula C17H18ClN3O4S and a molecular weight of 395.87 g/mol. Its IUPAC name is 1-(benzenesulfonyl)-4-(2-chloro-4-nitrophenyl)-2-methylpiperazine.

Molecular Properties

Compound Name1-(benzenesulfonyl)-4-(2-chloro-4-nitrophenyl)-2-methylpiperazine
PubChem CID2890160
Molecular FormulaC17H18ClN3O4S
Molecular Weight395.87 g/mol
Exact Mass395.07
IUPAC Name1-(benzenesulfonyl)-4-(2-chloro-4-nitrophenyl)-2-methylpiperazine
SMILESCC1CN(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
InChIKeyJYFHWOHMCMFXAO-UHFFFAOYSA-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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Frequently Asked Questions

What is the IUPAC name of 1-(benzenesulfonyl)-4-(2-chloro-4-nitrophenyl)-2-methylpiperazine?
The IUPAC name of 1-(benzenesulfonyl)-4-(2-chloro-4-nitrophenyl)-2-methylpiperazine (CID 2890160) is 1-(benzenesulfonyl)-4-(2-chloro-4-nitrophenyl)-2-methylpiperazine.
What is the SMILES notation for 1-(benzenesulfonyl)-4-(2-chloro-4-nitrophenyl)-2-methylpiperazine?
The canonical SMILES for 1-(benzenesulfonyl)-4-(2-chloro-4-nitrophenyl)-2-methylpiperazine is CC1CN(c2ccc([N+](=O)[O-])cc2Cl)CCN1S(=O)(=O)c1ccccc1.
What is the InChIKey of 1-(benzenesulfonyl)-4-(2-chloro-4-nitrophenyl)-2-methylpiperazine?
The InChIKey is JYFHWOHMCMFXAO-UHFFFAOYSA-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.
What are the key properties of 1-(benzenesulfonyl)-4-(2-chloro-4-nitrophenyl)-2-methylpiperazine?
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 1-(benzenesulfonyl)-4-(2-chloro-4-nitrophenyl)-2-methylpiperazine is sourced from PubChem (CID 2890160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).