N,2,3-trimethyl-N-[1-(4-methylsulfonylphenyl)ethyl]-5-nitrobenzenesulfonamide

C18H22N2O6S2 — CID 42947469

IUPACN,2,3-trimethyl-N-[1-(4-methylsulfonylphenyl)ethyl]-5-nitrobenzenesulfonamide
SMILESCc1cc([N+](=O)[O-])cc(S(=O)(=O)N(C)C(C)c2ccc(S(C)(=O)=O)cc2)c1C
InChIInChI=1S/C18H22N2O6S2/c1-12-10-16(20(21)22)11-18(13(12)2)28(25,26)19(4)14(3)15-6-8-17(9-7-15)27(5,23)24/h6-11,14H,1-5H3
InChIKeyLMFQISFKCOQBMI-UHFFFAOYSA-N
MW426.52 g/mol
LogP3.00
Rot. Bonds6

About N,2,3-trimethyl-N-[1-(4-methylsulfonylphenyl)ethyl]-5-nitrobenzenesulfonamide

N,2,3-trimethyl-N-[1-(4-methylsulfonylphenyl)ethyl]-5-nitrobenzenesulfonamide (PubChem CID 42947469) has the molecular formula C18H22N2O6S2 and a molecular weight of 426.52 g/mol. Its IUPAC name is N,2,3-trimethyl-N-[1-(4-methylsulfonylphenyl)ethyl]-5-nitrobenzenesulfonamide.

Molecular Properties

Compound NameN,2,3-trimethyl-N-[1-(4-methylsulfonylphenyl)ethyl]-5-nitrobenzenesulfonamide
PubChem CID42947469
Molecular FormulaC18H22N2O6S2
Molecular Weight426.52 g/mol
Exact Mass426.09
IUPAC NameN,2,3-trimethyl-N-[1-(4-methylsulfonylphenyl)ethyl]-5-nitrobenzenesulfonamide
SMILESCc1cc([N+](=O)[O-])cc(S(=O)(=O)N(C)C(C)c2ccc(S(C)(=O)=O)cc2)c1C
InChIInChI=1S/C18H22N2O6S2/c1-12-10-16(20(21)22)11-18(13(12)2)28(25,26)19(4)14(3)15-6-8-17(9-7-15)27(5,23)24/h6-11,14H,1-5H3
InChIKeyLMFQISFKCOQBMI-UHFFFAOYSA-N
XLogP3.00
TPSA114.66 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.52
LogP ≤ 53.00
H-Bond Donors ≤ 50
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

N,2,3-trimethyl-5-nitro-N-[1-(4-sulfamoylphenyl)ethyl]benzenesulfonamide
CID 46633654
N,2-dimethyl-N-[(1R)-1-(4-methylsulfonylphenyl)ethyl]-5-nitrobenzenesulfonamide
CID 39984820
3-chloro-N,4-dimethyl-N-[1-(4-methylsulfonylphenyl)ethyl]-5-nitrobenzenesulfonamide
CID 55556491
N-(3-amino-4-methylpentyl)-N,2,3-trimethyl-5-nitrobenzenesulfonamide;hydrochloride
CID 119992357
N-methyl-N-[1-(4-methylsulfonylphenyl)ethyl]-2,3-dihydro-1H-indene-5-sulfonamide
CID 55556490
N-(2-hydroxyethyl)-2,3-dimethyl-5-nitro-N-propan-2-ylbenzenesulfonamide
CID 43574648
3-fluoro-N,4-dimethyl-N-[1-(3-nitrophenyl)ethyl]benzenesulfonamide
CID 55689394
N,2,3-trimethyl-N-[(3-methylthiophen-2-yl)methyl]-5-nitrobenzenesulfonamide
CID 51249162
2-iodo-N-methyl-N-[1-(4-methylsulfonylphenyl)ethyl]-5-nitrobenzamide
CID 55974409
3-chloro-N,4-dimethyl-5-nitro-N-[1-(4-sulfamoylphenyl)ethyl]benzenesulfonamide
CID 46820889
4-fluoro-N-methyl-N-[1-(3-nitrophenyl)ethyl]benzenesulfonamide
CID 24525683
N-but-3-yn-2-yl-2,3-dimethyl-5-nitrobenzenesulfonamide
CID 114419090

Frequently Asked Questions

What is the IUPAC name of N,2,3-trimethyl-N-[1-(4-methylsulfonylphenyl)ethyl]-5-nitrobenzenesulfonamide?
The IUPAC name of N,2,3-trimethyl-N-[1-(4-methylsulfonylphenyl)ethyl]-5-nitrobenzenesulfonamide (CID 42947469) is N,2,3-trimethyl-N-[1-(4-methylsulfonylphenyl)ethyl]-5-nitrobenzenesulfonamide.
What is the SMILES notation for N,2,3-trimethyl-N-[1-(4-methylsulfonylphenyl)ethyl]-5-nitrobenzenesulfonamide?
The canonical SMILES for N,2,3-trimethyl-N-[1-(4-methylsulfonylphenyl)ethyl]-5-nitrobenzenesulfonamide is Cc1cc([N+](=O)[O-])cc(S(=O)(=O)N(C)C(C)c2ccc(S(C)(=O)=O)cc2)c1C.
What is the InChIKey of N,2,3-trimethyl-N-[1-(4-methylsulfonylphenyl)ethyl]-5-nitrobenzenesulfonamide?
The InChIKey is LMFQISFKCOQBMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N2O6S2/c1-12-10-16(20(21)22)11-18(13(12)2)28(25,26)19(4)14(3)15-6-8-17(9-7-15)27(5,23)24/h6-11,14H,1-5H3.
What are the key properties of N,2,3-trimethyl-N-[1-(4-methylsulfonylphenyl)ethyl]-5-nitrobenzenesulfonamide?
N,2,3-trimethyl-N-[1-(4-methylsulfonylphenyl)ethyl]-5-nitrobenzenesulfonamide has a molecular weight of 426.52 g/mol, XLogP of 3.00, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N,2,3-trimethyl-N-[1-(4-methylsulfonylphenyl)ethyl]-5-nitrobenzenesulfonamide is sourced from PubChem (CID 42947469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).