4-chloro-N-(2-ethoxy-2-methylpropyl)-3-nitrobenzenesulfonamide

C12H17ClN2O5S — CID 114941710

IUPAC4-chloro-N-(2-ethoxy-2-methylpropyl)-3-nitrobenzenesulfonamide
SMILESCCOC(C)(C)CNS(=O)(=O)c1ccc(Cl)c([N+](=O)[O-])c1
InChIInChI=1S/C12H17ClN2O5S/c1-4-20-12(2,3)8-14-21(18,19)9-5-6-10(13)11(7-9)15(16)17/h5-7,14H,4,8H2,1-3H3
InChIKeySGNCUTRVVMTTLP-UHFFFAOYSA-N
MW336.80 g/mol
LogP2.34
Rot. Bonds7

About 4-chloro-N-(2-ethoxy-2-methylpropyl)-3-nitrobenzenesulfonamide

4-chloro-N-(2-ethoxy-2-methylpropyl)-3-nitrobenzenesulfonamide (PubChem CID 114941710) has the molecular formula C12H17ClN2O5S and a molecular weight of 336.80 g/mol. Its IUPAC name is 4-chloro-N-(2-ethoxy-2-methylpropyl)-3-nitrobenzenesulfonamide.

Molecular Properties

Compound Name4-chloro-N-(2-ethoxy-2-methylpropyl)-3-nitrobenzenesulfonamide
PubChem CID114941710
Molecular FormulaC12H17ClN2O5S
Molecular Weight336.80 g/mol
Exact Mass336.05
IUPAC Name4-chloro-N-(2-ethoxy-2-methylpropyl)-3-nitrobenzenesulfonamide
SMILESCCOC(C)(C)CNS(=O)(=O)c1ccc(Cl)c([N+](=O)[O-])c1
InChIInChI=1S/C12H17ClN2O5S/c1-4-20-12(2,3)8-14-21(18,19)9-5-6-10(13)11(7-9)15(16)17/h5-7,14H,4,8H2,1-3H3
InChIKeySGNCUTRVVMTTLP-UHFFFAOYSA-N
XLogP2.34
TPSA98.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.80
LogP ≤ 52.34
H-Bond Donors ≤ 51
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

4-chloro-N-(2-ethoxyethyl)-3-nitrobenzenesulfonamide
CID 43591364
4-amino-N-(2-ethoxy-2-methylpropyl)-2-nitrobenzenesulfonamide
CID 114944051
4-chloro-N-(1-hydroxy-3-methylpentan-3-yl)-3-nitrobenzenesulfonamide
CID 106170126
4-chloro-N-(2-chloroethyl)-3-nitrobenzenesulfonamide
CID 61288897
4-chloro-N-(1-hydroxy-2-methylpropan-2-yl)-3-nitrobenzenesulfonamide
CID 43416599
2-[(4-chloro-3-nitrophenyl)sulfonylamino]-N-propan-2-ylacetamide
CID 43397585
4-chloro-3-nitro-N-pent-4-ynylbenzenesulfonamide
CID 106221026
2-[(4-chloro-3-nitrophenyl)sulfonylamino]-N-(4-methoxyphenyl)acetamide
CID 9412029
[(4-chloro-3-nitrophenyl)sulfonylamino]methylphosphonic acid
CID 22179300
4-chloro-N-[1-hydroxy-2-(hydroxymethyl)butan-2-yl]-3-nitrobenzenesulfonamide
CID 107865153
4-chloro-N-(4-methylpentyl)-3-nitrobenzenesulfonamide
CID 61046724
4-chloro-N-(3-hydroxy-2-methylpropyl)-3-nitrobenzenesulfonamide
CID 65034448

Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-(2-ethoxy-2-methylpropyl)-3-nitrobenzenesulfonamide?
The IUPAC name of 4-chloro-N-(2-ethoxy-2-methylpropyl)-3-nitrobenzenesulfonamide (CID 114941710) is 4-chloro-N-(2-ethoxy-2-methylpropyl)-3-nitrobenzenesulfonamide.
What is the SMILES notation for 4-chloro-N-(2-ethoxy-2-methylpropyl)-3-nitrobenzenesulfonamide?
The canonical SMILES for 4-chloro-N-(2-ethoxy-2-methylpropyl)-3-nitrobenzenesulfonamide is CCOC(C)(C)CNS(=O)(=O)c1ccc(Cl)c([N+](=O)[O-])c1.
What is the InChIKey of 4-chloro-N-(2-ethoxy-2-methylpropyl)-3-nitrobenzenesulfonamide?
The InChIKey is SGNCUTRVVMTTLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17ClN2O5S/c1-4-20-12(2,3)8-14-21(18,19)9-5-6-10(13)11(7-9)15(16)17/h5-7,14H,4,8H2,1-3H3.
What are the key properties of 4-chloro-N-(2-ethoxy-2-methylpropyl)-3-nitrobenzenesulfonamide?
4-chloro-N-(2-ethoxy-2-methylpropyl)-3-nitrobenzenesulfonamide has a molecular weight of 336.80 g/mol, XLogP of 2.34, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-(2-ethoxy-2-methylpropyl)-3-nitrobenzenesulfonamide is sourced from PubChem (CID 114941710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).