1-(3-chloro-4-methyl-5-nitrophenyl)sulfonyl-2,3-dimethylpiperazine

C13H18ClN3O4S — CID 120726084

IUPAC1-(3-chloro-4-methyl-5-nitrophenyl)sulfonyl-2,3-dimethylpiperazine
SMILESCc1c(Cl)cc(S(=O)(=O)N2CCNC(C)C2C)cc1[N+](=O)[O-]
InChIInChI=1S/C13H18ClN3O4S/c1-8-12(14)6-11(7-13(8)17(18)19)22(20,21)16-5-4-15-9(2)10(16)3/h6-7,9-10,15H,4-5H2,1-3H3
InChIKeyUPPUTYMWGCDCMT-UHFFFAOYSA-N
MW347.82 g/mol
LogP1.93
Rot. Bonds3

About 1-(3-chloro-4-methyl-5-nitrophenyl)sulfonyl-2,3-dimethylpiperazine

1-(3-chloro-4-methyl-5-nitrophenyl)sulfonyl-2,3-dimethylpiperazine (PubChem CID 120726084) has the molecular formula C13H18ClN3O4S and a molecular weight of 347.82 g/mol. Its IUPAC name is 1-(3-chloro-4-methyl-5-nitrophenyl)sulfonyl-2,3-dimethylpiperazine.

Molecular Properties

Compound Name1-(3-chloro-4-methyl-5-nitrophenyl)sulfonyl-2,3-dimethylpiperazine
PubChem CID120726084
Molecular FormulaC13H18ClN3O4S
Molecular Weight347.82 g/mol
Exact Mass347.07
IUPAC Name1-(3-chloro-4-methyl-5-nitrophenyl)sulfonyl-2,3-dimethylpiperazine
SMILESCc1c(Cl)cc(S(=O)(=O)N2CCNC(C)C2C)cc1[N+](=O)[O-]
InChIInChI=1S/C13H18ClN3O4S/c1-8-12(14)6-11(7-13(8)17(18)19)22(20,21)16-5-4-15-9(2)10(16)3/h6-7,9-10,15H,4-5H2,1-3H3
InChIKeyUPPUTYMWGCDCMT-UHFFFAOYSA-N
XLogP1.93
TPSA92.55 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.82
LogP ≤ 51.93
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

1-(3-fluoro-4-methoxy-5-nitrophenyl)sulfonyl-2,3-dimethylpiperazine
CID 120726038
1-(3,5-dichlorophenyl)sulfonyl-2,3-dimethylpiperazine
CID 120726080
1-(3-bromo-4-nitrophenyl)sulfonyl-2,3-dimethylpiperazine
CID 120725624
1-(4-bromo-3-chlorophenyl)sulfonyl-2,3-dimethylpiperazine;hydrochloride
CID 120725927
(4aS,8aS)-2-(3-chloro-4-methyl-5-nitrophenyl)sulfonyl-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline
CID 11933547
1-(3-bromo-5-methylphenyl)sulfonyl-2,3-dimethylpiperazine
CID 120725861
1-(3-methoxy-4-nitrophenyl)sulfonyl-2,3-dimethylpiperazine;hydrochloride
CID 120725790
1-(3-chloro-4-methyl-5-nitrophenyl)sulfonyl-N-methylpyrrolidin-3-amine;hydrochloride
CID 119962942
9-(3-chloro-4-methyl-5-nitrophenyl)sulfonyl-3,9-diazabicyclo[4.2.1]nonane
CID 120719800
1-(2,6-dimethyl-4-nitrophenyl)sulfonyl-2,3-dimethylpiperazine;hydrochloride
CID 120725892
1-(3-chloro-4-methyl-5-nitrophenyl)sulfonylpiperidine-4-carboxylic acid
CID 45290860
1-[1-(3-chloro-4-methyl-5-nitrophenyl)sulfonylpyrrolidin-3-yl]-N-methylmethanamine
CID 119977464

Frequently Asked Questions

What is the IUPAC name of 1-(3-chloro-4-methyl-5-nitrophenyl)sulfonyl-2,3-dimethylpiperazine?
The IUPAC name of 1-(3-chloro-4-methyl-5-nitrophenyl)sulfonyl-2,3-dimethylpiperazine (CID 120726084) is 1-(3-chloro-4-methyl-5-nitrophenyl)sulfonyl-2,3-dimethylpiperazine.
What is the SMILES notation for 1-(3-chloro-4-methyl-5-nitrophenyl)sulfonyl-2,3-dimethylpiperazine?
The canonical SMILES for 1-(3-chloro-4-methyl-5-nitrophenyl)sulfonyl-2,3-dimethylpiperazine is Cc1c(Cl)cc(S(=O)(=O)N2CCNC(C)C2C)cc1[N+](=O)[O-].
What is the InChIKey of 1-(3-chloro-4-methyl-5-nitrophenyl)sulfonyl-2,3-dimethylpiperazine?
The InChIKey is UPPUTYMWGCDCMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18ClN3O4S/c1-8-12(14)6-11(7-13(8)17(18)19)22(20,21)16-5-4-15-9(2)10(16)3/h6-7,9-10,15H,4-5H2,1-3H3.
What are the key properties of 1-(3-chloro-4-methyl-5-nitrophenyl)sulfonyl-2,3-dimethylpiperazine?
1-(3-chloro-4-methyl-5-nitrophenyl)sulfonyl-2,3-dimethylpiperazine has a molecular weight of 347.82 g/mol, XLogP of 1.93, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-chloro-4-methyl-5-nitrophenyl)sulfonyl-2,3-dimethylpiperazine is sourced from PubChem (CID 120726084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).