1-(2,3-dimethyl-5-nitrophenyl)sulfonyl-3,5-dimethylpiperazine;hydrochloride

C14H22ClN3O4S — CID 119980585

IUPAC1-(2,3-dimethyl-5-nitrophenyl)sulfonyl-3,5-dimethylpiperazine;hydrochloride
SMILESCc1cc([N+](=O)[O-])cc(S(=O)(=O)N2CC(C)NC(C)C2)c1C.Cl
InChIInChI=1S/C14H21N3O4S.ClH/c1-9-5-13(17(18)19)6-14(12(9)4)22(20,21)16-7-10(2)15-11(3)8-16;/h5-6,10-11,15H,7-8H2,1-4H3;1H
InChIKeyQKRRPSUGSLBHGC-UHFFFAOYSA-N
MW363.87 g/mol
LogP2.00
Rot. Bonds3

About 1-(2,3-dimethyl-5-nitrophenyl)sulfonyl-3,5-dimethylpiperazine;hydrochloride

1-(2,3-dimethyl-5-nitrophenyl)sulfonyl-3,5-dimethylpiperazine;hydrochloride (PubChem CID 119980585) has the molecular formula C14H22ClN3O4S and a molecular weight of 363.87 g/mol. Its IUPAC name is 1-(2,3-dimethyl-5-nitrophenyl)sulfonyl-3,5-dimethylpiperazine;hydrochloride.

Molecular Properties

Compound Name1-(2,3-dimethyl-5-nitrophenyl)sulfonyl-3,5-dimethylpiperazine;hydrochloride
PubChem CID119980585
Molecular FormulaC14H22ClN3O4S
Molecular Weight363.87 g/mol
Exact Mass363.10
IUPAC Name1-(2,3-dimethyl-5-nitrophenyl)sulfonyl-3,5-dimethylpiperazine;hydrochloride
SMILESCc1cc([N+](=O)[O-])cc(S(=O)(=O)N2CC(C)NC(C)C2)c1C.Cl
InChIInChI=1S/C14H21N3O4S.ClH/c1-9-5-13(17(18)19)6-14(12(9)4)22(20,21)16-7-10(2)15-11(3)8-16;/h5-6,10-11,15H,7-8H2,1-4H3;1H
InChIKeyQKRRPSUGSLBHGC-UHFFFAOYSA-N
XLogP2.00
TPSA92.55 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.87
LogP ≤ 52.00
H-Bond Donors ≤ 51
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'}

Analyze 1-(2,3-dimethyl-5-nitrophenyl)sulfonyl-3,5-dimethylpiperazine;hydrochloride with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-(2,3-dimethyl-5-nitrophenyl)sulfonyl-3,5-dimethylpiperazine;hydrochloride?
The IUPAC name of 1-(2,3-dimethyl-5-nitrophenyl)sulfonyl-3,5-dimethylpiperazine;hydrochloride (CID 119980585) is 1-(2,3-dimethyl-5-nitrophenyl)sulfonyl-3,5-dimethylpiperazine;hydrochloride.
What is the SMILES notation for 1-(2,3-dimethyl-5-nitrophenyl)sulfonyl-3,5-dimethylpiperazine;hydrochloride?
The canonical SMILES for 1-(2,3-dimethyl-5-nitrophenyl)sulfonyl-3,5-dimethylpiperazine;hydrochloride is Cc1cc([N+](=O)[O-])cc(S(=O)(=O)N2CC(C)NC(C)C2)c1C.Cl.
What is the InChIKey of 1-(2,3-dimethyl-5-nitrophenyl)sulfonyl-3,5-dimethylpiperazine;hydrochloride?
The InChIKey is QKRRPSUGSLBHGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21N3O4S.ClH/c1-9-5-13(17(18)19)6-14(12(9)4)22(20,21)16-7-10(2)15-11(3)8-16;/h5-6,10-11,15H,7-8H2,1-4H3;1H.
What are the key properties of 1-(2,3-dimethyl-5-nitrophenyl)sulfonyl-3,5-dimethylpiperazine;hydrochloride?
1-(2,3-dimethyl-5-nitrophenyl)sulfonyl-3,5-dimethylpiperazine;hydrochloride has a molecular weight of 363.87 g/mol, XLogP of 2.00, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,3-dimethyl-5-nitrophenyl)sulfonyl-3,5-dimethylpiperazine;hydrochloride is sourced from PubChem (CID 119980585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).