2-chloro-N-[2-(methylamino)ethyl]-6-nitrobenzenesulfonamide

C9H12ClN3O4S — CID 119973074

IUPAC2-chloro-N-[2-(methylamino)ethyl]-6-nitrobenzenesulfonamide
SMILESCNCCNS(=O)(=O)c1c(Cl)cccc1[N+](=O)[O-]
InChIInChI=1S/C9H12ClN3O4S/c1-11-5-6-12-18(16,17)9-7(10)3-2-4-8(9)13(14)15/h2-4,11-12H,5-6H2,1H3
InChIKeyHULSWVRZFACAOI-UHFFFAOYSA-N
MW293.73 g/mol
LogP0.75
Rot. Bonds6

About 2-chloro-N-[2-(methylamino)ethyl]-6-nitrobenzenesulfonamide

2-chloro-N-[2-(methylamino)ethyl]-6-nitrobenzenesulfonamide (PubChem CID 119973074) has the molecular formula C9H12ClN3O4S and a molecular weight of 293.73 g/mol. Its IUPAC name is 2-chloro-N-[2-(methylamino)ethyl]-6-nitrobenzenesulfonamide.

Molecular Properties

Compound Name2-chloro-N-[2-(methylamino)ethyl]-6-nitrobenzenesulfonamide
PubChem CID119973074
Molecular FormulaC9H12ClN3O4S
Molecular Weight293.73 g/mol
Exact Mass293.02
IUPAC Name2-chloro-N-[2-(methylamino)ethyl]-6-nitrobenzenesulfonamide
SMILESCNCCNS(=O)(=O)c1c(Cl)cccc1[N+](=O)[O-]
InChIInChI=1S/C9H12ClN3O4S/c1-11-5-6-12-18(16,17)9-7(10)3-2-4-8(9)13(14)15/h2-4,11-12H,5-6H2,1H3
InChIKeyHULSWVRZFACAOI-UHFFFAOYSA-N
XLogP0.75
TPSA101.34 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.73
LogP ≤ 50.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-(2-amino-2-methylpropyl)-2-chloro-6-nitrobenzenesulfonamide
CID 119988199
2,6-dichloro-N-[3-(methylamino)propyl]benzenesulfonamide
CID 43606022
2-chloro-6-nitro-N-(1,2,3,6-tetrahydropyridin-4-ylmethyl)benzenesulfonamide;hydrochloride
CID 120721321
1-chloro-3-nitro-2-propylsulfonylbenzene
CID 117063576
1-chloro-2,3-dinitrobenzene;2-(methylamino)acetic acid
CID 87862178
2-chloro-N-[[2-(dimethylamino)-4-pyridinyl]methyl]-6-nitrobenzenesulfonamide
CID 47955033
N-[3-(aminomethyl)pentan-3-yl]-2-chloro-6-nitrobenzenesulfonamide;hydrochloride
CID 119981303
2-(bromomethylsulfonyl)-1-chloro-3-nitrobenzene
CID 89156894
N-[2-(2-chloro-6-nitroanilino)ethyl]methanesulfonamide
CID 62085852
2-methyl-6-nitro-N-[2-(propylamino)ethyl]benzenesulfonamide;hydrochloride
CID 120716089
N-(2-aminoethyl)-2-fluoro-6-nitrobenzenesulfonamide
CID 86780511
2-methyl-6-nitro-N-pentylbenzenesulfonamide
CID 47034876

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-[2-(methylamino)ethyl]-6-nitrobenzenesulfonamide?
The IUPAC name of 2-chloro-N-[2-(methylamino)ethyl]-6-nitrobenzenesulfonamide (CID 119973074) is 2-chloro-N-[2-(methylamino)ethyl]-6-nitrobenzenesulfonamide.
What is the SMILES notation for 2-chloro-N-[2-(methylamino)ethyl]-6-nitrobenzenesulfonamide?
The canonical SMILES for 2-chloro-N-[2-(methylamino)ethyl]-6-nitrobenzenesulfonamide is CNCCNS(=O)(=O)c1c(Cl)cccc1[N+](=O)[O-].
What is the InChIKey of 2-chloro-N-[2-(methylamino)ethyl]-6-nitrobenzenesulfonamide?
The InChIKey is HULSWVRZFACAOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12ClN3O4S/c1-11-5-6-12-18(16,17)9-7(10)3-2-4-8(9)13(14)15/h2-4,11-12H,5-6H2,1H3.
What are the key properties of 2-chloro-N-[2-(methylamino)ethyl]-6-nitrobenzenesulfonamide?
2-chloro-N-[2-(methylamino)ethyl]-6-nitrobenzenesulfonamide has a molecular weight of 293.73 g/mol, XLogP of 0.75, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-[2-(methylamino)ethyl]-6-nitrobenzenesulfonamide is sourced from PubChem (CID 119973074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).