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'}

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Related Compounds

(3R)-1-(2,3-dimethyl-5-nitrophenyl)sulfonyl-3-methylpiperazine
CID 104975169
1-(2,3-dimethyl-5-nitrophenyl)sulfonyl-4-methylpyrrolidin-3-amine
CID 103576311
1-(2-methoxy-4-nitrophenyl)sulfonyl-3,5-dimethylpiperazine;hydrochloride
CID 119980430
1-(2,3-dimethyl-5-nitrophenyl)sulfonyl-2-methylpiperazine;hydrochloride
CID 119970134
3-methyl-1-(2-methyl-4-nitrophenyl)sulfonylpiperazine;hydrochloride
CID 119982218
3,5-dimethyl-1-(3-nitrophenyl)sulfonylpiperazine
CID 63874619
(3S)-3-methyl-1-(2-methyl-5-nitrophenyl)sulfonylpiperazine
CID 104976463
[4-(2,3-dimethyl-5-nitrophenyl)sulfonylpiperazin-1-yl]-pyrrolidin-1-ylmethanone
CID 16962558
methyl 1-(2,3-dimethyl-5-nitrophenyl)sulfonylpiperidine-4-carboxylate
CID 26527975
1-(2,3-dimethyl-5-nitrophenyl)sulfonyl-3-methyl-2,3-dihydroindole
CID 60534645
(2S,6S)-2,6-dimethyl-4-(2-methyl-5-nitrophenyl)sulfonylmorpholine
CID 7510206
1-(2,3-dimethyl-5-nitrophenyl)sulfonyl-6-methylpiperidine-3-carboxylic acid
CID 122083255

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).