N-[1-(2-chlorophenyl)ethyl]-2-nitrobenzenesulfonamide

C14H13ClN2O4S — CID 42999444

IUPACN-[1-(2-chlorophenyl)ethyl]-2-nitrobenzenesulfonamide
SMILESCC(NS(=O)(=O)c1ccccc1[N+](=O)[O-])c1ccccc1Cl
InChIInChI=1S/C14H13ClN2O4S/c1-10(11-6-2-3-7-12(11)15)16-22(20,21)14-9-5-4-8-13(14)17(18)19/h2-10,16H,1H3
InChIKeyASHNOYDIKGTMTR-UHFFFAOYSA-N
MW340.79 g/mol
LogP3.29
Rot. Bonds5

About N-[1-(2-chlorophenyl)ethyl]-2-nitrobenzenesulfonamide

N-[1-(2-chlorophenyl)ethyl]-2-nitrobenzenesulfonamide (PubChem CID 42999444) has the molecular formula C14H13ClN2O4S and a molecular weight of 340.79 g/mol. Its IUPAC name is N-[1-(2-chlorophenyl)ethyl]-2-nitrobenzenesulfonamide.

Molecular Properties

Compound NameN-[1-(2-chlorophenyl)ethyl]-2-nitrobenzenesulfonamide
PubChem CID42999444
Molecular FormulaC14H13ClN2O4S
Molecular Weight340.79 g/mol
Exact Mass340.03
IUPAC NameN-[1-(2-chlorophenyl)ethyl]-2-nitrobenzenesulfonamide
SMILESCC(NS(=O)(=O)c1ccccc1[N+](=O)[O-])c1ccccc1Cl
InChIInChI=1S/C14H13ClN2O4S/c1-10(11-6-2-3-7-12(11)15)16-22(20,21)14-9-5-4-8-13(14)17(18)19/h2-10,16H,1H3
InChIKeyASHNOYDIKGTMTR-UHFFFAOYSA-N
XLogP3.29
TPSA89.31 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.79
LogP ≤ 53.29
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
2-nitro-N-[1-(2,4,5-trimethylphenyl)ethyl]benzenesulfonamide
CID 133217921
N-[1-(2-chlorophenyl)ethyl]-2-methyl-5-nitrobenzenesulfonamide
CID 55352429
N-[(1S)-1-(2-chlorophenyl)ethyl]-2-methylbenzenesulfonamide
CID 81378158
N-[1-(4-ethylphenyl)ethyl]-2-nitrobenzenesulfonamide
CID 22200976
N-(1-chloropropan-2-yl)-2-nitrobenzenesulfonamide
CID 106442047
N-[(2-chlorophenyl)-(2-chloro-6-phenylphenyl)methyl]-2-nitrobenzenesulfonamide
CID 122384960
2-nitro-N-[(1R)-1-pyridin-2-ylethyl]benzenesulfonamide
CID 41083773
N-[1-(2-chlorophenyl)ethyl]benzenesulfonamide
CID 42999040
N-[(1S)-1-(2-chlorophenyl)ethyl]benzenesulfonamide
CID 31391944
(2R)-2-[(2-nitrophenyl)sulfonylamino]propanoic acid
CID 767454
2-[(2-nitrophenyl)sulfonylamino]propanoic acid
CID 4668880

Frequently Asked Questions

What is the IUPAC name of N-[1-(2-chlorophenyl)ethyl]-2-nitrobenzenesulfonamide?
The IUPAC name of N-[1-(2-chlorophenyl)ethyl]-2-nitrobenzenesulfonamide (CID 42999444) is N-[1-(2-chlorophenyl)ethyl]-2-nitrobenzenesulfonamide.
What is the SMILES notation for N-[1-(2-chlorophenyl)ethyl]-2-nitrobenzenesulfonamide?
The canonical SMILES for N-[1-(2-chlorophenyl)ethyl]-2-nitrobenzenesulfonamide is CC(NS(=O)(=O)c1ccccc1[N+](=O)[O-])c1ccccc1Cl.
What is the InChIKey of N-[1-(2-chlorophenyl)ethyl]-2-nitrobenzenesulfonamide?
The InChIKey is ASHNOYDIKGTMTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13ClN2O4S/c1-10(11-6-2-3-7-12(11)15)16-22(20,21)14-9-5-4-8-13(14)17(18)19/h2-10,16H,1H3.
What are the key properties of N-[1-(2-chlorophenyl)ethyl]-2-nitrobenzenesulfonamide?
N-[1-(2-chlorophenyl)ethyl]-2-nitrobenzenesulfonamide has a molecular weight of 340.79 g/mol, XLogP of 3.29, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(2-chlorophenyl)ethyl]-2-nitrobenzenesulfonamide is sourced from PubChem (CID 42999444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).