5-chloro-N-[2-(2-methoxyethylamino)ethyl]-2-nitrobenzenesulfonamide

C11H16ClN3O5S — CID 120717656

IUPAC5-chloro-N-[2-(2-methoxyethylamino)ethyl]-2-nitrobenzenesulfonamide
SMILESCOCCNCCNS(=O)(=O)c1cc(Cl)ccc1[N+](=O)[O-]
InChIInChI=1S/C11H16ClN3O5S/c1-20-7-6-13-4-5-14-21(18,19)11-8-9(12)2-3-10(11)15(16)17/h2-3,8,13-14H,4-7H2,1H3
InChIKeyFTUIGDPIJQKMDS-UHFFFAOYSA-N
MW337.79 g/mol
LogP0.76
Rot. Bonds9

About 5-chloro-N-[2-(2-methoxyethylamino)ethyl]-2-nitrobenzenesulfonamide

5-chloro-N-[2-(2-methoxyethylamino)ethyl]-2-nitrobenzenesulfonamide (PubChem CID 120717656) has the molecular formula C11H16ClN3O5S and a molecular weight of 337.79 g/mol. Its IUPAC name is 5-chloro-N-[2-(2-methoxyethylamino)ethyl]-2-nitrobenzenesulfonamide.

Molecular Properties

Compound Name5-chloro-N-[2-(2-methoxyethylamino)ethyl]-2-nitrobenzenesulfonamide
PubChem CID120717656
Molecular FormulaC11H16ClN3O5S
Molecular Weight337.79 g/mol
Exact Mass337.05
IUPAC Name5-chloro-N-[2-(2-methoxyethylamino)ethyl]-2-nitrobenzenesulfonamide
SMILESCOCCNCCNS(=O)(=O)c1cc(Cl)ccc1[N+](=O)[O-]
InChIInChI=1S/C11H16ClN3O5S/c1-20-7-6-13-4-5-14-21(18,19)11-8-9(12)2-3-10(11)15(16)17/h2-3,8,13-14H,4-7H2,1H3
InChIKeyFTUIGDPIJQKMDS-UHFFFAOYSA-N
XLogP0.76
TPSA110.57 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.79
LogP ≤ 50.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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-(2-methoxyethylamino)ethyl]-4,5-dimethyl-2-nitrobenzenesulfonamide;hydrochloride
CID 120717643
4-chloro-2-methoxy-N-[2-(2-methoxyethylamino)ethyl]benzenesulfonamide
CID 83039819
N-[2-(2-methoxyethylamino)ethyl]-2,3-dimethyl-6-nitrobenzenesulfonamide
CID 120717874
N-[2-(2-methoxyethylamino)ethyl]-7-nitro-2,3-dihydro-1,4-benzodioxine-6-sulfonamide
CID 120717476
3-fluoro-N-[2-(2-methoxyethylamino)ethyl]-2-nitrobenzenesulfonamide;hydrochloride
CID 120717735
4-hydroxy-N-[2-(2-methoxyethylamino)ethyl]-3-nitrobenzenesulfonamide
CID 83036735
4-chloro-N-(2-methoxyethyl)-2-nitroaniline
CID 28542742
2-chloro-N-[2-(2-methoxyethylamino)ethyl]-4-methylbenzenesulfonamide
CID 83039829
2,4-dichloro-N-(2-methoxyethyl)benzenesulfonamide
CID 15943940
3,5-dichloro-N-[2-(2-methoxyethylamino)ethyl]benzenesulfonamide
CID 83039490
2,3-dichloro-N-[2-(2-methoxyethylamino)ethyl]benzenesulfonamide;hydrochloride
CID 120717314
4-chloro-2-nitro-N-[2-(propan-2-ylamino)ethyl]benzenesulfonamide
CID 62665331

Frequently Asked Questions

What is the IUPAC name of 5-chloro-N-[2-(2-methoxyethylamino)ethyl]-2-nitrobenzenesulfonamide?
The IUPAC name of 5-chloro-N-[2-(2-methoxyethylamino)ethyl]-2-nitrobenzenesulfonamide (CID 120717656) is 5-chloro-N-[2-(2-methoxyethylamino)ethyl]-2-nitrobenzenesulfonamide.
What is the SMILES notation for 5-chloro-N-[2-(2-methoxyethylamino)ethyl]-2-nitrobenzenesulfonamide?
The canonical SMILES for 5-chloro-N-[2-(2-methoxyethylamino)ethyl]-2-nitrobenzenesulfonamide is COCCNCCNS(=O)(=O)c1cc(Cl)ccc1[N+](=O)[O-].
What is the InChIKey of 5-chloro-N-[2-(2-methoxyethylamino)ethyl]-2-nitrobenzenesulfonamide?
The InChIKey is FTUIGDPIJQKMDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16ClN3O5S/c1-20-7-6-13-4-5-14-21(18,19)11-8-9(12)2-3-10(11)15(16)17/h2-3,8,13-14H,4-7H2,1H3.
What are the key properties of 5-chloro-N-[2-(2-methoxyethylamino)ethyl]-2-nitrobenzenesulfonamide?
5-chloro-N-[2-(2-methoxyethylamino)ethyl]-2-nitrobenzenesulfonamide has a molecular weight of 337.79 g/mol, XLogP of 0.76, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-N-[2-(2-methoxyethylamino)ethyl]-2-nitrobenzenesulfonamide is sourced from PubChem (CID 120717656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).