1-(4,5-dimethyl-2-nitrophenyl)sulfonyl-2-pyridin-3-ylpiperazine

C17H20N4O4S — CID 120763942

IUPAC1-(4,5-dimethyl-2-nitrophenyl)sulfonyl-2-pyridin-3-ylpiperazine
SMILESCc1cc([N+](=O)[O-])c(S(=O)(=O)N2CCNCC2c2cccnc2)cc1C
InChIInChI=1S/C17H20N4O4S/c1-12-8-15(21(22)23)17(9-13(12)2)26(24,25)20-7-6-19-11-16(20)14-4-3-5-18-10-14/h3-5,8-10,16,19H,6-7,11H2,1-2H3
InChIKeyHBTSJROEUDTNQZ-UHFFFAOYSA-N
MW376.44 g/mol
LogP1.94
Rot. Bonds4

About 1-(4,5-dimethyl-2-nitrophenyl)sulfonyl-2-pyridin-3-ylpiperazine

1-(4,5-dimethyl-2-nitrophenyl)sulfonyl-2-pyridin-3-ylpiperazine (PubChem CID 120763942) has the molecular formula C17H20N4O4S and a molecular weight of 376.44 g/mol. Its IUPAC name is 1-(4,5-dimethyl-2-nitrophenyl)sulfonyl-2-pyridin-3-ylpiperazine.

Molecular Properties

Compound Name1-(4,5-dimethyl-2-nitrophenyl)sulfonyl-2-pyridin-3-ylpiperazine
PubChem CID120763942
Molecular FormulaC17H20N4O4S
Molecular Weight376.44 g/mol
Exact Mass376.12
IUPAC Name1-(4,5-dimethyl-2-nitrophenyl)sulfonyl-2-pyridin-3-ylpiperazine
SMILESCc1cc([N+](=O)[O-])c(S(=O)(=O)N2CCNCC2c2cccnc2)cc1C
InChIInChI=1S/C17H20N4O4S/c1-12-8-15(21(22)23)17(9-13(12)2)26(24,25)20-7-6-19-11-16(20)14-4-3-5-18-10-14/h3-5,8-10,16,19H,6-7,11H2,1-2H3
InChIKeyHBTSJROEUDTNQZ-UHFFFAOYSA-N
XLogP1.94
TPSA105.44 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.44
LogP ≤ 51.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

1-(2-chloro-4-fluoro-5-methylphenyl)sulfonyl-2-pyridin-3-ylpiperazine
CID 120764128
1-(2-fluoro-6-nitrophenyl)sulfonyl-2-pyridin-3-ylpiperazine
CID 120764186
1-(2-fluoro-3-methylphenyl)sulfonyl-2-pyridin-3-ylpiperazine;hydrochloride
CID 120763694
1-(5-bromo-2-methylphenyl)sulfonyl-2-pyridin-3-ylpiperazine;hydrochloride
CID 120763612
1-(2-bromo-3-methylphenyl)sulfonyl-2-pyridin-3-ylpiperazine;hydrochloride
CID 120764349
1-(3-methylphenyl)sulfonyl-2-pyridin-3-ylpiperazine
CID 120763950
8-methyl-5-(2-pyridin-3-ylpiperazin-1-yl)sulfonylquinoline
CID 120764072
1-(4-ethoxy-2-methylphenyl)sulfonyl-2-pyridin-3-ylpiperazine
CID 120764104
methyl 3,4-dimethyl-5-(2-pyridin-3-ylpiperazin-1-yl)sulfonylbenzoate
CID 120763641
1-(4-propan-2-ylphenyl)sulfonyl-2-pyridin-3-ylpiperazine
CID 120764282
3-methoxy-4-(2-pyridin-3-ylpiperazin-1-yl)sulfonylbenzonitrile
CID 120876714
ethyl 4-methyl-3-(2-pyridin-3-ylpiperazin-1-yl)sulfonylbenzoate
CID 120763928

Frequently Asked Questions

What is the IUPAC name of 1-(4,5-dimethyl-2-nitrophenyl)sulfonyl-2-pyridin-3-ylpiperazine?
The IUPAC name of 1-(4,5-dimethyl-2-nitrophenyl)sulfonyl-2-pyridin-3-ylpiperazine (CID 120763942) is 1-(4,5-dimethyl-2-nitrophenyl)sulfonyl-2-pyridin-3-ylpiperazine.
What is the SMILES notation for 1-(4,5-dimethyl-2-nitrophenyl)sulfonyl-2-pyridin-3-ylpiperazine?
The canonical SMILES for 1-(4,5-dimethyl-2-nitrophenyl)sulfonyl-2-pyridin-3-ylpiperazine is Cc1cc([N+](=O)[O-])c(S(=O)(=O)N2CCNCC2c2cccnc2)cc1C.
What is the InChIKey of 1-(4,5-dimethyl-2-nitrophenyl)sulfonyl-2-pyridin-3-ylpiperazine?
The InChIKey is HBTSJROEUDTNQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N4O4S/c1-12-8-15(21(22)23)17(9-13(12)2)26(24,25)20-7-6-19-11-16(20)14-4-3-5-18-10-14/h3-5,8-10,16,19H,6-7,11H2,1-2H3.
What are the key properties of 1-(4,5-dimethyl-2-nitrophenyl)sulfonyl-2-pyridin-3-ylpiperazine?
1-(4,5-dimethyl-2-nitrophenyl)sulfonyl-2-pyridin-3-ylpiperazine has a molecular weight of 376.44 g/mol, XLogP of 1.94, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4,5-dimethyl-2-nitrophenyl)sulfonyl-2-pyridin-3-ylpiperazine is sourced from PubChem (CID 120763942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).