N-tert-butyl-3-chloro-2-hydroxy-5-nitrobenzenesulfonamide

C10H13ClN2O5S — CID 19966612

IUPACN-tert-butyl-3-chloro-2-hydroxy-5-nitrobenzenesulfonamide
SMILESCC(C)(C)NS(=O)(=O)c1cc([N+](=O)[O-])cc(Cl)c1O
InChIInChI=1S/C10H13ClN2O5S/c1-10(2,3)12-19(17,18)8-5-6(13(15)16)4-7(11)9(8)14/h4-5,12,14H,1-3H3
InChIKeyMKDPUEXUVNRVBR-UHFFFAOYSA-N
MW308.74 g/mol
LogP2.03
Rot. Bonds3

About N-tert-butyl-3-chloro-2-hydroxy-5-nitrobenzenesulfonamide

N-tert-butyl-3-chloro-2-hydroxy-5-nitrobenzenesulfonamide (PubChem CID 19966612) has the molecular formula C10H13ClN2O5S and a molecular weight of 308.74 g/mol. Its IUPAC name is N-tert-butyl-3-chloro-2-hydroxy-5-nitrobenzenesulfonamide.

Molecular Properties

Compound NameN-tert-butyl-3-chloro-2-hydroxy-5-nitrobenzenesulfonamide
PubChem CID19966612
Molecular FormulaC10H13ClN2O5S
Molecular Weight308.74 g/mol
Exact Mass308.02
IUPAC NameN-tert-butyl-3-chloro-2-hydroxy-5-nitrobenzenesulfonamide
SMILESCC(C)(C)NS(=O)(=O)c1cc([N+](=O)[O-])cc(Cl)c1O
InChIInChI=1S/C10H13ClN2O5S/c1-10(2,3)12-19(17,18)8-5-6(13(15)16)4-7(11)9(8)14/h4-5,12,14H,1-3H3
InChIKeyMKDPUEXUVNRVBR-UHFFFAOYSA-N
XLogP2.03
TPSA109.54 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.74
LogP ≤ 52.03
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

N-tert-butyl-2,3-dimethyl-5-nitrobenzenesulfonamide
CID 17410019
2-amino-N-tert-butyl-5-nitrobenzenesulfonamide
CID 62148445
2-chloro-6-(2,2-dimethylpropylamino)-4-nitrophenol
CID 19983648
2-chloro-N-(1-hydroxy-2-methylbutan-2-yl)-5-nitrobenzenesulfonamide
CID 64557047
methyl 2-(tert-butylsulfamoyl)-4-nitrobenzoate
CID 15240542
2-chloro-N-[3-(hydroxymethyl)pentan-3-yl]-4-nitrobenzenesulfonamide
CID 62519819
N-tert-butyl-5-nitro-2-(propylamino)benzenesulfonamide
CID 62148960
N-tert-butyl-2-fluoro-6-hydrazinyl-4-nitrobenzenesulfonamide
CID 60985950
3-tert-butyl-N-(2-chloro-4-nitrophenyl)-2-hydroxy-5-phenylbenzenesulfonamide
CID 11712321
2-amino-3-chloro-5-nitrobenzenesulfonyl fluoride
CID 131358722
2-chloro-6-ethoxy-4-nitrophenol
CID 71327079
3-fluoro-2-hydroxy-5-nitrobenzenesulfonyl chloride
CID 82915288

Frequently Asked Questions

What is the IUPAC name of N-tert-butyl-3-chloro-2-hydroxy-5-nitrobenzenesulfonamide?
The IUPAC name of N-tert-butyl-3-chloro-2-hydroxy-5-nitrobenzenesulfonamide (CID 19966612) is N-tert-butyl-3-chloro-2-hydroxy-5-nitrobenzenesulfonamide.
What is the SMILES notation for N-tert-butyl-3-chloro-2-hydroxy-5-nitrobenzenesulfonamide?
The canonical SMILES for N-tert-butyl-3-chloro-2-hydroxy-5-nitrobenzenesulfonamide is CC(C)(C)NS(=O)(=O)c1cc([N+](=O)[O-])cc(Cl)c1O.
What is the InChIKey of N-tert-butyl-3-chloro-2-hydroxy-5-nitrobenzenesulfonamide?
The InChIKey is MKDPUEXUVNRVBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13ClN2O5S/c1-10(2,3)12-19(17,18)8-5-6(13(15)16)4-7(11)9(8)14/h4-5,12,14H,1-3H3.
What are the key properties of N-tert-butyl-3-chloro-2-hydroxy-5-nitrobenzenesulfonamide?
N-tert-butyl-3-chloro-2-hydroxy-5-nitrobenzenesulfonamide has a molecular weight of 308.74 g/mol, XLogP of 2.03, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-tert-butyl-3-chloro-2-hydroxy-5-nitrobenzenesulfonamide is sourced from PubChem (CID 19966612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).