4-chloro-2-nitro-N-[2-(propan-2-ylamino)ethyl]benzenesulfonamide

C11H16ClN3O4S — CID 62665331

IUPAC4-chloro-2-nitro-N-[2-(propan-2-ylamino)ethyl]benzenesulfonamide
SMILESCC(C)NCCNS(=O)(=O)c1ccc(Cl)cc1[N+](=O)[O-]
InChIInChI=1S/C11H16ClN3O4S/c1-8(2)13-5-6-14-20(18,19)11-4-3-9(12)7-10(11)15(16)17/h3-4,7-8,13-14H,5-6H2,1-2H3
InChIKeyFFHLXDMHRWUVOZ-UHFFFAOYSA-N
MW321.79 g/mol
LogP1.52
Rot. Bonds7

About 4-chloro-2-nitro-N-[2-(propan-2-ylamino)ethyl]benzenesulfonamide

4-chloro-2-nitro-N-[2-(propan-2-ylamino)ethyl]benzenesulfonamide (PubChem CID 62665331) has the molecular formula C11H16ClN3O4S and a molecular weight of 321.79 g/mol. Its IUPAC name is 4-chloro-2-nitro-N-[2-(propan-2-ylamino)ethyl]benzenesulfonamide.

Molecular Properties

Compound Name4-chloro-2-nitro-N-[2-(propan-2-ylamino)ethyl]benzenesulfonamide
PubChem CID62665331
Molecular FormulaC11H16ClN3O4S
Molecular Weight321.79 g/mol
Exact Mass321.06
IUPAC Name4-chloro-2-nitro-N-[2-(propan-2-ylamino)ethyl]benzenesulfonamide
SMILESCC(C)NCCNS(=O)(=O)c1ccc(Cl)cc1[N+](=O)[O-]
InChIInChI=1S/C11H16ClN3O4S/c1-8(2)13-5-6-14-20(18,19)11-4-3-9(12)7-10(11)15(16)17/h3-4,7-8,13-14H,5-6H2,1-2H3
InChIKeyFFHLXDMHRWUVOZ-UHFFFAOYSA-N
XLogP1.52
TPSA101.34 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.79
LogP ≤ 51.52
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-(3-aminopropyl)-4-chloro-2-nitrobenzenesulfonamide
CID 28542730
4-chloro-2-nitro-N-(2-piperidin-1-ylethyl)benzenesulfonamide
CID 4227983
5-chloro-2-methyl-N-[2-(propan-2-ylamino)ethyl]benzenesulfonamide
CID 55100686
N-butan-2-yl-4-chloro-2-nitrobenzenesulfonamide
CID 42949762
2-methyl-3-nitro-N-[2-(propan-2-ylamino)ethyl]benzenesulfonamide
CID 62664964
4-chloro-N-(4-hydroxy-3-methylbutan-2-yl)-2-nitrobenzenesulfonamide
CID 115754829
4-chloro-N-(1-cyanoethyl)-2-nitrobenzenesulfonamide
CID 61124832
4-chloro-N-cyclopentyloxy-2-nitrobenzenesulfonamide
CID 83228765
4-chloro-2-nitro-N-(3-piperazin-1-ylpropyl)benzenesulfonamide
CID 119994560
4-chloro-N-(1-hydroxy-2-methylpropan-2-yl)-2-nitrobenzenesulfonamide
CID 43501924
N-(1-aminobutan-2-yl)-4-chloro-2-nitrobenzenesulfonamide
CID 65193944
5-chloro-N-[2-(2-methoxyethylamino)ethyl]-2-nitrobenzenesulfonamide
CID 120717656

Frequently Asked Questions

What is the IUPAC name of 4-chloro-2-nitro-N-[2-(propan-2-ylamino)ethyl]benzenesulfonamide?
The IUPAC name of 4-chloro-2-nitro-N-[2-(propan-2-ylamino)ethyl]benzenesulfonamide (CID 62665331) is 4-chloro-2-nitro-N-[2-(propan-2-ylamino)ethyl]benzenesulfonamide.
What is the SMILES notation for 4-chloro-2-nitro-N-[2-(propan-2-ylamino)ethyl]benzenesulfonamide?
The canonical SMILES for 4-chloro-2-nitro-N-[2-(propan-2-ylamino)ethyl]benzenesulfonamide is CC(C)NCCNS(=O)(=O)c1ccc(Cl)cc1[N+](=O)[O-].
What is the InChIKey of 4-chloro-2-nitro-N-[2-(propan-2-ylamino)ethyl]benzenesulfonamide?
The InChIKey is FFHLXDMHRWUVOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16ClN3O4S/c1-8(2)13-5-6-14-20(18,19)11-4-3-9(12)7-10(11)15(16)17/h3-4,7-8,13-14H,5-6H2,1-2H3.
What are the key properties of 4-chloro-2-nitro-N-[2-(propan-2-ylamino)ethyl]benzenesulfonamide?
4-chloro-2-nitro-N-[2-(propan-2-ylamino)ethyl]benzenesulfonamide has a molecular weight of 321.79 g/mol, XLogP of 1.52, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-2-nitro-N-[2-(propan-2-ylamino)ethyl]benzenesulfonamide is sourced from PubChem (CID 62665331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).