N-[(4-ethylphenyl)methyl]-N,2-dimethyl-5-nitrobenzenesulfonamide

C17H20N2O4S — CID 7937691

IUPACN-[(4-ethylphenyl)methyl]-N,2-dimethyl-5-nitrobenzenesulfonamide
SMILESCCc1ccc(CN(C)S(=O)(=O)c2cc([N+](=O)[O-])ccc2C)cc1
InChIInChI=1S/C17H20N2O4S/c1-4-14-6-8-15(9-7-14)12-18(3)24(22,23)17-11-16(19(20)21)10-5-13(17)2/h5-11H,4,12H2,1-3H3
InChIKeyZMPPHNUPCORXBY-UHFFFAOYSA-N
MW348.42 g/mol
LogP3.29
Rot. Bonds6

About N-[(4-ethylphenyl)methyl]-N,2-dimethyl-5-nitrobenzenesulfonamide

N-[(4-ethylphenyl)methyl]-N,2-dimethyl-5-nitrobenzenesulfonamide (PubChem CID 7937691) has the molecular formula C17H20N2O4S and a molecular weight of 348.42 g/mol. Its IUPAC name is N-[(4-ethylphenyl)methyl]-N,2-dimethyl-5-nitrobenzenesulfonamide.

Molecular Properties

Compound NameN-[(4-ethylphenyl)methyl]-N,2-dimethyl-5-nitrobenzenesulfonamide
PubChem CID7937691
Molecular FormulaC17H20N2O4S
Molecular Weight348.42 g/mol
Exact Mass348.11
IUPAC NameN-[(4-ethylphenyl)methyl]-N,2-dimethyl-5-nitrobenzenesulfonamide
SMILESCCc1ccc(CN(C)S(=O)(=O)c2cc([N+](=O)[O-])ccc2C)cc1
InChIInChI=1S/C17H20N2O4S/c1-4-14-6-8-15(9-7-14)12-18(3)24(22,23)17-11-16(19(20)21)10-5-13(17)2/h5-11H,4,12H2,1-3H3
InChIKeyZMPPHNUPCORXBY-UHFFFAOYSA-N
XLogP3.29
TPSA80.52 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.42
LogP ≤ 53.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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-dihydro-1,4-benzodioxin-6-ylmethyl)-N,2-dimethyl-5-nitrobenzenesulfonamide
CID 26943996
N,N-dibenzyl-2-methyl-5-nitrobenzenesulfonamide
CID 2900051
N-[2-(3,4-dimethoxyphenyl)ethyl]-N,2-dimethyl-5-nitrobenzenesulfonamide
CID 7510336
N-(3-amino-4-methylpentyl)-N,2-dimethyl-5-nitrobenzenesulfonamide
CID 119991911
N,2-dimethyl-5-nitro-N-phenylbenzenesulfonamide
CID 2920408
N-(cyanomethyl)-N-ethyl-2-methyl-5-nitrobenzenesulfonamide
CID 47813204
N,2-dimethyl-4-nitro-N-(pyridin-3-ylmethyl)benzenesulfonamide
CID 86984238
2-methyl-2-[methyl-(2-methyl-5-nitrophenyl)sulfonylamino]propanoic acid
CID 62817268
N-[(4-ethylphenyl)methyl]-N-methyl-4-nitro-2-pyrrolidin-1-ylsulfonylaniline
CID 18289993
2-methyl-5-nitrobenzenesulfonyl chloride
CID 8457
N-(2-fluorophenyl)-N,2-dimethyl-5-nitrobenzenesulfonamide
CID 99580877
N-(3-chloro-4-methylphenyl)-N,2-dimethyl-5-nitrobenzenesulfonamide
CID 100538866

Frequently Asked Questions

What is the IUPAC name of N-[(4-ethylphenyl)methyl]-N,2-dimethyl-5-nitrobenzenesulfonamide?
The IUPAC name of N-[(4-ethylphenyl)methyl]-N,2-dimethyl-5-nitrobenzenesulfonamide (CID 7937691) is N-[(4-ethylphenyl)methyl]-N,2-dimethyl-5-nitrobenzenesulfonamide.
What is the SMILES notation for N-[(4-ethylphenyl)methyl]-N,2-dimethyl-5-nitrobenzenesulfonamide?
The canonical SMILES for N-[(4-ethylphenyl)methyl]-N,2-dimethyl-5-nitrobenzenesulfonamide is CCc1ccc(CN(C)S(=O)(=O)c2cc([N+](=O)[O-])ccc2C)cc1.
What is the InChIKey of N-[(4-ethylphenyl)methyl]-N,2-dimethyl-5-nitrobenzenesulfonamide?
The InChIKey is ZMPPHNUPCORXBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N2O4S/c1-4-14-6-8-15(9-7-14)12-18(3)24(22,23)17-11-16(19(20)21)10-5-13(17)2/h5-11H,4,12H2,1-3H3.
What are the key properties of N-[(4-ethylphenyl)methyl]-N,2-dimethyl-5-nitrobenzenesulfonamide?
N-[(4-ethylphenyl)methyl]-N,2-dimethyl-5-nitrobenzenesulfonamide has a molecular weight of 348.42 g/mol, XLogP of 3.29, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-ethylphenyl)methyl]-N,2-dimethyl-5-nitrobenzenesulfonamide is sourced from PubChem (CID 7937691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).