2-nitro-N-[1-(2,4,5-trimethylphenyl)ethyl]benzenesulfonamide

C17H20N2O4S — CID 133217921

IUPAC2-nitro-N-[1-(2,4,5-trimethylphenyl)ethyl]benzenesulfonamide
SMILESCc1cc(C)c(C(C)NS(=O)(=O)c2ccccc2[N+](=O)[O-])cc1C
InChIInChI=1S/C17H20N2O4S/c1-11-9-13(3)15(10-12(11)2)14(4)18-24(22,23)17-8-6-5-7-16(17)19(20)21/h5-10,14,18H,1-4H3
InChIKeyDDMKJKZDHNSFGG-UHFFFAOYSA-N
MW348.42 g/mol
LogP3.56
Rot. Bonds5

About 2-nitro-N-[1-(2,4,5-trimethylphenyl)ethyl]benzenesulfonamide

2-nitro-N-[1-(2,4,5-trimethylphenyl)ethyl]benzenesulfonamide (PubChem CID 133217921) has the molecular formula C17H20N2O4S and a molecular weight of 348.42 g/mol. Its IUPAC name is 2-nitro-N-[1-(2,4,5-trimethylphenyl)ethyl]benzenesulfonamide.

Molecular Properties

Compound Name2-nitro-N-[1-(2,4,5-trimethylphenyl)ethyl]benzenesulfonamide
PubChem CID133217921
Molecular FormulaC17H20N2O4S
Molecular Weight348.42 g/mol
Exact Mass348.11
IUPAC Name2-nitro-N-[1-(2,4,5-trimethylphenyl)ethyl]benzenesulfonamide
SMILESCc1cc(C)c(C(C)NS(=O)(=O)c2ccccc2[N+](=O)[O-])cc1C
InChIInChI=1S/C17H20N2O4S/c1-11-9-13(3)15(10-12(11)2)14(4)18-24(22,23)17-8-6-5-7-16(17)19(20)21/h5-10,14,18H,1-4H3
InChIKeyDDMKJKZDHNSFGG-UHFFFAOYSA-N
XLogP3.56
TPSA89.31 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.42
LogP ≤ 53.56
H-Bond Donors ≤ 51
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-[1-(2-methylphenyl)ethyl]-2-nitrobenzenesulfonamide
CID 42999446
N-[1-(2-chlorophenyl)ethyl]-2-nitrobenzenesulfonamide
CID 42999444
N-[bis(2-hydroxy-3-methylphenyl)methyl]-2-nitrobenzenesulfonamide
CID 177410068
N-[(1S)-1-(2,4,5-trimethylphenyl)ethyl]benzenesulfonamide
CID 30404849
2-nitro-N-[(1R)-1-pyridin-2-ylethyl]benzenesulfonamide
CID 41083773
4-methoxy-N-[1-(2-methylphenyl)ethyl]-2-nitrobenzenesulfonamide
CID 51330818
N-[1-(4-ethylphenyl)ethyl]-2-nitrobenzenesulfonamide
CID 22200976
N-(1-chloropropan-2-yl)-2-nitrobenzenesulfonamide
CID 106442047
(2R)-2-[(2-nitrophenyl)sulfonylamino]propanoic acid
CID 767454
2-[(2-nitrophenyl)sulfonylamino]propanoic acid
CID 4668880
(2S)-2-[(2-nitrophenyl)sulfonylamino]propanoic acid
CID 767456
2-nitro-N-[(1R)-1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]benzenesulfonamide
CID 28533880

Frequently Asked Questions

What is the IUPAC name of 2-nitro-N-[1-(2,4,5-trimethylphenyl)ethyl]benzenesulfonamide?
The IUPAC name of 2-nitro-N-[1-(2,4,5-trimethylphenyl)ethyl]benzenesulfonamide (CID 133217921) is 2-nitro-N-[1-(2,4,5-trimethylphenyl)ethyl]benzenesulfonamide.
What is the SMILES notation for 2-nitro-N-[1-(2,4,5-trimethylphenyl)ethyl]benzenesulfonamide?
The canonical SMILES for 2-nitro-N-[1-(2,4,5-trimethylphenyl)ethyl]benzenesulfonamide is Cc1cc(C)c(C(C)NS(=O)(=O)c2ccccc2[N+](=O)[O-])cc1C.
What is the InChIKey of 2-nitro-N-[1-(2,4,5-trimethylphenyl)ethyl]benzenesulfonamide?
The InChIKey is DDMKJKZDHNSFGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N2O4S/c1-11-9-13(3)15(10-12(11)2)14(4)18-24(22,23)17-8-6-5-7-16(17)19(20)21/h5-10,14,18H,1-4H3.
What are the key properties of 2-nitro-N-[1-(2,4,5-trimethylphenyl)ethyl]benzenesulfonamide?
2-nitro-N-[1-(2,4,5-trimethylphenyl)ethyl]benzenesulfonamide has a molecular weight of 348.42 g/mol, XLogP of 3.56, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-nitro-N-[1-(2,4,5-trimethylphenyl)ethyl]benzenesulfonamide is sourced from PubChem (CID 133217921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).