4-methyl-1-(2-methyl-5-nitrophenyl)sulfonyl-2-phenylpiperazine;hydrochloride

C18H22ClN3O4S — CID 46820921

IUPAC4-methyl-1-(2-methyl-5-nitrophenyl)sulfonyl-2-phenylpiperazine;hydrochloride
SMILESCc1ccc([N+](=O)[O-])cc1S(=O)(=O)N1CCN(C)CC1c1ccccc1.Cl
InChIInChI=1S/C18H21N3O4S.ClH/c1-14-8-9-16(21(22)23)12-18(14)26(24,25)20-11-10-19(2)13-17(20)15-6-4-3-5-7-15;/h3-9,12,17H,10-11,13H2,1-2H3;1H
InChIKeyAXDIAOQJBDTLNB-UHFFFAOYSA-N
MW411.91 g/mol
LogP3.00
Rot. Bonds4

About 4-methyl-1-(2-methyl-5-nitrophenyl)sulfonyl-2-phenylpiperazine;hydrochloride

4-methyl-1-(2-methyl-5-nitrophenyl)sulfonyl-2-phenylpiperazine;hydrochloride (PubChem CID 46820921) has the molecular formula C18H22ClN3O4S and a molecular weight of 411.91 g/mol. Its IUPAC name is 4-methyl-1-(2-methyl-5-nitrophenyl)sulfonyl-2-phenylpiperazine;hydrochloride.

Molecular Properties

Compound Name4-methyl-1-(2-methyl-5-nitrophenyl)sulfonyl-2-phenylpiperazine;hydrochloride
PubChem CID46820921
Molecular FormulaC18H22ClN3O4S
Molecular Weight411.91 g/mol
Exact Mass411.10
IUPAC Name4-methyl-1-(2-methyl-5-nitrophenyl)sulfonyl-2-phenylpiperazine;hydrochloride
SMILESCc1ccc([N+](=O)[O-])cc1S(=O)(=O)N1CCN(C)CC1c1ccccc1.Cl
InChIInChI=1S/C18H21N3O4S.ClH/c1-14-8-9-16(21(22)23)12-18(14)26(24,25)20-11-10-19(2)13-17(20)15-6-4-3-5-7-15;/h3-9,12,17H,10-11,13H2,1-2H3;1H
InChIKeyAXDIAOQJBDTLNB-UHFFFAOYSA-N
XLogP3.00
TPSA83.76 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.91
LogP ≤ 53.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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-methyl-5-nitrophenyl)sulfonyl-2-(4-methylphenyl)pyrrolidine
CID 55556292
2-(3-fluorophenyl)-1-(2-methyl-5-nitrophenyl)sulfonylpiperazine
CID 120764989
4-methyl-1-methylsulfonyl-2-phenylpiperazine;hydrochloride
CID 47013193
N-[2-(4-methyl-2-phenylpiperazin-1-yl)ethyl]-2,4-dinitroaniline
CID 42956517
2,5-dimethyl-1-(2-methyl-5-nitrophenyl)sulfonylpiperazine
CID 64980332
1-(4-fluorophenyl)-2-(2-methyl-5-nitrophenyl)sulfonyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine
CID 43994041
1-(3,5-dichlorophenyl)sulfonyl-4-methyl-2-phenylpiperazine
CID 46820976
(2R)-1-(4-nitrophenyl)sulfonyl-2-phenylaziridine
CID 11150856
4-methyl-1-(4-methylsulfanylphenyl)sulfonyl-2-phenylpiperazine
CID 49238178
[1-(2-methyl-5-nitrophenyl)sulfonylpyrrolidin-2-yl]methanamine
CID 115312408
2-[1-(2-methyl-5-nitrophenyl)sulfonylazetidin-3-yl]acetic acid
CID 64617624
1-(4-cyclohexylphenyl)sulfonyl-4-methyl-2-phenylpiperazine;hydrochloride
CID 17434921

Frequently Asked Questions

What is the IUPAC name of 4-methyl-1-(2-methyl-5-nitrophenyl)sulfonyl-2-phenylpiperazine;hydrochloride?
The IUPAC name of 4-methyl-1-(2-methyl-5-nitrophenyl)sulfonyl-2-phenylpiperazine;hydrochloride (CID 46820921) is 4-methyl-1-(2-methyl-5-nitrophenyl)sulfonyl-2-phenylpiperazine;hydrochloride.
What is the SMILES notation for 4-methyl-1-(2-methyl-5-nitrophenyl)sulfonyl-2-phenylpiperazine;hydrochloride?
The canonical SMILES for 4-methyl-1-(2-methyl-5-nitrophenyl)sulfonyl-2-phenylpiperazine;hydrochloride is Cc1ccc([N+](=O)[O-])cc1S(=O)(=O)N1CCN(C)CC1c1ccccc1.Cl.
What is the InChIKey of 4-methyl-1-(2-methyl-5-nitrophenyl)sulfonyl-2-phenylpiperazine;hydrochloride?
The InChIKey is AXDIAOQJBDTLNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N3O4S.ClH/c1-14-8-9-16(21(22)23)12-18(14)26(24,25)20-11-10-19(2)13-17(20)15-6-4-3-5-7-15;/h3-9,12,17H,10-11,13H2,1-2H3;1H.
What are the key properties of 4-methyl-1-(2-methyl-5-nitrophenyl)sulfonyl-2-phenylpiperazine;hydrochloride?
4-methyl-1-(2-methyl-5-nitrophenyl)sulfonyl-2-phenylpiperazine;hydrochloride has a molecular weight of 411.91 g/mol, XLogP of 3.00, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-1-(2-methyl-5-nitrophenyl)sulfonyl-2-phenylpiperazine;hydrochloride is sourced from PubChem (CID 46820921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).