4-chloro-N-(1-hydroxy-2-methylpropan-2-yl)-2-nitrobenzenesulfonamide

C10H13ClN2O5S — CID 43501924

IUPAC4-chloro-N-(1-hydroxy-2-methylpropan-2-yl)-2-nitrobenzenesulfonamide
SMILESCC(C)(CO)NS(=O)(=O)c1ccc(Cl)cc1[N+](=O)[O-]
InChIInChI=1S/C10H13ClN2O5S/c1-10(2,6-14)12-19(17,18)9-4-3-7(11)5-8(9)13(15)16/h3-5,12,14H,6H2,1-2H3
InChIKeyJQMDPZLDELRPEC-UHFFFAOYSA-N
MW308.74 g/mol
LogP1.30
Rot. Bonds5

About 4-chloro-N-(1-hydroxy-2-methylpropan-2-yl)-2-nitrobenzenesulfonamide

4-chloro-N-(1-hydroxy-2-methylpropan-2-yl)-2-nitrobenzenesulfonamide (PubChem CID 43501924) has the molecular formula C10H13ClN2O5S and a molecular weight of 308.74 g/mol. Its IUPAC name is 4-chloro-N-(1-hydroxy-2-methylpropan-2-yl)-2-nitrobenzenesulfonamide.

Molecular Properties

Compound Name4-chloro-N-(1-hydroxy-2-methylpropan-2-yl)-2-nitrobenzenesulfonamide
PubChem CID43501924
Molecular FormulaC10H13ClN2O5S
Molecular Weight308.74 g/mol
Exact Mass308.02
IUPAC Name4-chloro-N-(1-hydroxy-2-methylpropan-2-yl)-2-nitrobenzenesulfonamide
SMILESCC(C)(CO)NS(=O)(=O)c1ccc(Cl)cc1[N+](=O)[O-]
InChIInChI=1S/C10H13ClN2O5S/c1-10(2,6-14)12-19(17,18)9-4-3-7(11)5-8(9)13(15)16/h3-5,12,14H,6H2,1-2H3
InChIKeyJQMDPZLDELRPEC-UHFFFAOYSA-N
XLogP1.30
TPSA109.54 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.74
LogP ≤ 51.30
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-(1-hydroxy-2-methylpropan-2-yl)-4-methoxy-2-nitrobenzenesulfonamide
CID 43501926
4-chloro-N-(1-hydroxy-2-methylpropan-2-yl)-3-nitrobenzenesulfonamide
CID 43416599
2-(4-chloro-2-nitroanilino)-2-methylpropan-1-ol
CID 2829608
4-chloro-N-(4-hydroxy-3-methylbutan-2-yl)-2-nitrobenzenesulfonamide
CID 115754829
N-butan-2-yl-4-chloro-2-nitrobenzenesulfonamide
CID 42949762
4-chloro-2-nitro-N-[2-(propan-2-ylamino)ethyl]benzenesulfonamide
CID 62665331
N-(3-aminopropyl)-4-chloro-2-nitrobenzenesulfonamide
CID 28542730
4-chloro-N-(4-methylphenyl)-2-nitrobenzenesulfonamide
CID 39992748
N-(1-hydroxy-2-methylpropan-2-yl)-2-methoxy-4-nitrobenzenesulfonamide
CID 43501815
4-chloro-N-cyclopropyl-2-nitrobenzenesulfonamide
CID 5188456
N-(1-aminobutan-2-yl)-4-chloro-2-nitrobenzenesulfonamide
CID 65193944
4-chloro-N-(1-cyanoethyl)-2-nitrobenzenesulfonamide
CID 61124832

Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-(1-hydroxy-2-methylpropan-2-yl)-2-nitrobenzenesulfonamide?
The IUPAC name of 4-chloro-N-(1-hydroxy-2-methylpropan-2-yl)-2-nitrobenzenesulfonamide (CID 43501924) is 4-chloro-N-(1-hydroxy-2-methylpropan-2-yl)-2-nitrobenzenesulfonamide.
What is the SMILES notation for 4-chloro-N-(1-hydroxy-2-methylpropan-2-yl)-2-nitrobenzenesulfonamide?
The canonical SMILES for 4-chloro-N-(1-hydroxy-2-methylpropan-2-yl)-2-nitrobenzenesulfonamide is CC(C)(CO)NS(=O)(=O)c1ccc(Cl)cc1[N+](=O)[O-].
What is the InChIKey of 4-chloro-N-(1-hydroxy-2-methylpropan-2-yl)-2-nitrobenzenesulfonamide?
The InChIKey is JQMDPZLDELRPEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13ClN2O5S/c1-10(2,6-14)12-19(17,18)9-4-3-7(11)5-8(9)13(15)16/h3-5,12,14H,6H2,1-2H3.
What are the key properties of 4-chloro-N-(1-hydroxy-2-methylpropan-2-yl)-2-nitrobenzenesulfonamide?
4-chloro-N-(1-hydroxy-2-methylpropan-2-yl)-2-nitrobenzenesulfonamide has a molecular weight of 308.74 g/mol, XLogP of 1.30, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-(1-hydroxy-2-methylpropan-2-yl)-2-nitrobenzenesulfonamide is sourced from PubChem (CID 43501924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).