2-chloro-N-(1-hydroxy-2-methylbutan-2-yl)-5-nitrobenzenesulfonamide

C11H15ClN2O5S — CID 64557047

IUPAC2-chloro-N-(1-hydroxy-2-methylbutan-2-yl)-5-nitrobenzenesulfonamide
SMILESCCC(C)(CO)NS(=O)(=O)c1cc([N+](=O)[O-])ccc1Cl
InChIInChI=1S/C11H15ClN2O5S/c1-3-11(2,7-15)13-20(18,19)10-6-8(14(16)17)4-5-9(10)12/h4-6,13,15H,3,7H2,1-2H3
InChIKeyPAEWSDMOOPUVKW-UHFFFAOYSA-N
MW322.77 g/mol
LogP1.69
Rot. Bonds6

About 2-chloro-N-(1-hydroxy-2-methylbutan-2-yl)-5-nitrobenzenesulfonamide

2-chloro-N-(1-hydroxy-2-methylbutan-2-yl)-5-nitrobenzenesulfonamide (PubChem CID 64557047) has the molecular formula C11H15ClN2O5S and a molecular weight of 322.77 g/mol. Its IUPAC name is 2-chloro-N-(1-hydroxy-2-methylbutan-2-yl)-5-nitrobenzenesulfonamide.

Molecular Properties

Compound Name2-chloro-N-(1-hydroxy-2-methylbutan-2-yl)-5-nitrobenzenesulfonamide
PubChem CID64557047
Molecular FormulaC11H15ClN2O5S
Molecular Weight322.77 g/mol
Exact Mass322.04
IUPAC Name2-chloro-N-(1-hydroxy-2-methylbutan-2-yl)-5-nitrobenzenesulfonamide
SMILESCCC(C)(CO)NS(=O)(=O)c1cc([N+](=O)[O-])ccc1Cl
InChIInChI=1S/C11H15ClN2O5S/c1-3-11(2,7-15)13-20(18,19)10-6-8(14(16)17)4-5-9(10)12/h4-6,13,15H,3,7H2,1-2H3
InChIKeyPAEWSDMOOPUVKW-UHFFFAOYSA-N
XLogP1.69
TPSA109.54 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.77
LogP ≤ 51.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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-chloro-N-[3-(hydroxymethyl)pentan-3-yl]-4-nitrobenzenesulfonamide
CID 62519819
2-chloro-N-(1-hydroxy-2-methylbutan-2-yl)-5-(trifluoromethyl)benzenesulfonamide
CID 64557595
2-chloro-N-[(2S)-1-hydroxybutan-2-yl]-5-nitrobenzenesulfonamide
CID 104982011
2-chloro-N-(2-hydroxy-2-methylpentyl)-5-nitrobenzenesulfonamide
CID 106290345
2-chloro-N-(5-hydroxypentyl)-5-nitrobenzenesulfonamide
CID 107317208
N-[1-hydroxy-2-(hydroxymethyl)butan-2-yl]-2-methyl-4-nitrobenzenesulfonamide
CID 107866679
4-chloro-N-(1-hydroxy-3-methylpentan-3-yl)-3-nitrobenzenesulfonamide
CID 106170126
2-chloro-N-(2-methylsulfonylethyl)-5-nitrobenzenesulfonamide
CID 60918252
2-chloro-5-nitro-N-(4-nitrophenyl)benzenesulfonamide
CID 7559501
4-chloro-N-(1-hydroxy-2-methylbutan-2-yl)-2-methylbenzenesulfonamide
CID 64557435
2-chloro-N-(1-methylcyclopropyl)-5-nitrobenzenesulfonamide
CID 113485393
N-(2-bromoprop-2-enyl)-2-chloro-5-nitrobenzenesulfonamide
CID 113465015

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-(1-hydroxy-2-methylbutan-2-yl)-5-nitrobenzenesulfonamide?
The IUPAC name of 2-chloro-N-(1-hydroxy-2-methylbutan-2-yl)-5-nitrobenzenesulfonamide (CID 64557047) is 2-chloro-N-(1-hydroxy-2-methylbutan-2-yl)-5-nitrobenzenesulfonamide.
What is the SMILES notation for 2-chloro-N-(1-hydroxy-2-methylbutan-2-yl)-5-nitrobenzenesulfonamide?
The canonical SMILES for 2-chloro-N-(1-hydroxy-2-methylbutan-2-yl)-5-nitrobenzenesulfonamide is CCC(C)(CO)NS(=O)(=O)c1cc([N+](=O)[O-])ccc1Cl.
What is the InChIKey of 2-chloro-N-(1-hydroxy-2-methylbutan-2-yl)-5-nitrobenzenesulfonamide?
The InChIKey is PAEWSDMOOPUVKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15ClN2O5S/c1-3-11(2,7-15)13-20(18,19)10-6-8(14(16)17)4-5-9(10)12/h4-6,13,15H,3,7H2,1-2H3.
What are the key properties of 2-chloro-N-(1-hydroxy-2-methylbutan-2-yl)-5-nitrobenzenesulfonamide?
2-chloro-N-(1-hydroxy-2-methylbutan-2-yl)-5-nitrobenzenesulfonamide has a molecular weight of 322.77 g/mol, XLogP of 1.69, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-(1-hydroxy-2-methylbutan-2-yl)-5-nitrobenzenesulfonamide is sourced from PubChem (CID 64557047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).