3-[[2-(2-hydroxyethyl)cyclopentyl]amino]-5-nitrobenzenesulfonamide

C13H19N3O5S — CID 133496467

IUPAC3-[[2-(2-hydroxyethyl)cyclopentyl]amino]-5-nitrobenzenesulfonamide
SMILESNS(=O)(=O)c1cc(NC2CCCC2CCO)cc([N+](=O)[O-])c1
InChIInChI=1S/C13H19N3O5S/c14-22(20,21)12-7-10(6-11(8-12)16(18)19)15-13-3-1-2-9(13)4-5-17/h6-9,13,15,17H,1-5H2,(H2,14,20,21)
InChIKeyVZIRBALLHFAURJ-UHFFFAOYSA-N
MW329.38 g/mol
LogP1.21
Rot. Bonds6

About 3-[[2-(2-hydroxyethyl)cyclopentyl]amino]-5-nitrobenzenesulfonamide

3-[[2-(2-hydroxyethyl)cyclopentyl]amino]-5-nitrobenzenesulfonamide (PubChem CID 133496467) has the molecular formula C13H19N3O5S and a molecular weight of 329.38 g/mol. Its IUPAC name is 3-[[2-(2-hydroxyethyl)cyclopentyl]amino]-5-nitrobenzenesulfonamide.

Molecular Properties

Compound Name3-[[2-(2-hydroxyethyl)cyclopentyl]amino]-5-nitrobenzenesulfonamide
PubChem CID133496467
Molecular FormulaC13H19N3O5S
Molecular Weight329.38 g/mol
Exact Mass329.10
IUPAC Name3-[[2-(2-hydroxyethyl)cyclopentyl]amino]-5-nitrobenzenesulfonamide
SMILESNS(=O)(=O)c1cc(NC2CCCC2CCO)cc([N+](=O)[O-])c1
InChIInChI=1S/C13H19N3O5S/c14-22(20,21)12-7-10(6-11(8-12)16(18)19)15-13-3-1-2-9(13)4-5-17/h6-9,13,15,17H,1-5H2,(H2,14,20,21)
InChIKeyVZIRBALLHFAURJ-UHFFFAOYSA-N
XLogP1.21
TPSA135.56 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.38
LogP ≤ 51.21
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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

[2-(3-amino-5-nitroanilino)cyclohexyl]methanol
CID 106368183
[2-[3-(methylamino)-5-nitroanilino]cyclopentyl]methanol
CID 106368067
3-amino-5-[[2-(hydroxymethyl)cyclohexyl]amino]benzenesulfonamide
CID 106359193
4-[[2-(hydroxymethyl)cyclopentyl]amino]benzenesulfonamide
CID 106362102
2-[2-(4-methylsulfonyl-2-nitroanilino)cyclopentyl]ethanol
CID 133496144
[2-(3-nitroanilino)cyclopentyl]methanol
CID 103703697
3-(2-cycloheptyloxyethylamino)-5-nitrobenzenesulfonamide
CID 133308700
3-nitro-5-[(2-phenyloxan-3-yl)methylamino]benzenesulfonamide
CID 133274637
N-cyclobutyl-3-nitro-5-sulfamoylbenzamide
CID 65388072
[2-(2-bromo-4-nitroanilino)cyclohexyl]methanol
CID 106362304
N-(cyclobutylmethyl)-3-nitro-5-sulfamoylbenzamide
CID 65386245
2-[2-(4-methyl-2-nitroanilino)cyclopentyl]ethanol
CID 133496300

Frequently Asked Questions

What is the IUPAC name of 3-[[2-(2-hydroxyethyl)cyclopentyl]amino]-5-nitrobenzenesulfonamide?
The IUPAC name of 3-[[2-(2-hydroxyethyl)cyclopentyl]amino]-5-nitrobenzenesulfonamide (CID 133496467) is 3-[[2-(2-hydroxyethyl)cyclopentyl]amino]-5-nitrobenzenesulfonamide.
What is the SMILES notation for 3-[[2-(2-hydroxyethyl)cyclopentyl]amino]-5-nitrobenzenesulfonamide?
The canonical SMILES for 3-[[2-(2-hydroxyethyl)cyclopentyl]amino]-5-nitrobenzenesulfonamide is NS(=O)(=O)c1cc(NC2CCCC2CCO)cc([N+](=O)[O-])c1.
What is the InChIKey of 3-[[2-(2-hydroxyethyl)cyclopentyl]amino]-5-nitrobenzenesulfonamide?
The InChIKey is VZIRBALLHFAURJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19N3O5S/c14-22(20,21)12-7-10(6-11(8-12)16(18)19)15-13-3-1-2-9(13)4-5-17/h6-9,13,15,17H,1-5H2,(H2,14,20,21).
What are the key properties of 3-[[2-(2-hydroxyethyl)cyclopentyl]amino]-5-nitrobenzenesulfonamide?
3-[[2-(2-hydroxyethyl)cyclopentyl]amino]-5-nitrobenzenesulfonamide has a molecular weight of 329.38 g/mol, XLogP of 1.21, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-(2-hydroxyethyl)cyclopentyl]amino]-5-nitrobenzenesulfonamide is sourced from PubChem (CID 133496467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).