4-chloro-N,2-dimethyl-5-nitro-N-(oxolan-3-yl)benzenesulfonamide

C12H15ClN2O5S — CID 81495206

IUPAC4-chloro-N,2-dimethyl-5-nitro-N-(oxolan-3-yl)benzenesulfonamide
SMILESCc1cc(Cl)c([N+](=O)[O-])cc1S(=O)(=O)N(C)C1CCOC1
InChIInChI=1S/C12H15ClN2O5S/c1-8-5-10(13)11(15(16)17)6-12(8)21(18,19)14(2)9-3-4-20-7-9/h5-6,9H,3-4,7H2,1-2H3
InChIKeySDMWHLIBDGWXNP-UHFFFAOYSA-N
MW334.78 g/mol
LogP1.97
Rot. Bonds4

About 4-chloro-N,2-dimethyl-5-nitro-N-(oxolan-3-yl)benzenesulfonamide

4-chloro-N,2-dimethyl-5-nitro-N-(oxolan-3-yl)benzenesulfonamide (PubChem CID 81495206) has the molecular formula C12H15ClN2O5S and a molecular weight of 334.78 g/mol. Its IUPAC name is 4-chloro-N,2-dimethyl-5-nitro-N-(oxolan-3-yl)benzenesulfonamide.

Molecular Properties

Compound Name4-chloro-N,2-dimethyl-5-nitro-N-(oxolan-3-yl)benzenesulfonamide
PubChem CID81495206
Molecular FormulaC12H15ClN2O5S
Molecular Weight334.78 g/mol
Exact Mass334.04
IUPAC Name4-chloro-N,2-dimethyl-5-nitro-N-(oxolan-3-yl)benzenesulfonamide
SMILESCc1cc(Cl)c([N+](=O)[O-])cc1S(=O)(=O)N(C)C1CCOC1
InChIInChI=1S/C12H15ClN2O5S/c1-8-5-10(13)11(15(16)17)6-12(8)21(18,19)14(2)9-3-4-20-7-9/h5-6,9H,3-4,7H2,1-2H3
InChIKeySDMWHLIBDGWXNP-UHFFFAOYSA-N
XLogP1.97
TPSA89.75 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.78
LogP ≤ 51.97
H-Bond Donors ≤ 50
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-bromo-N,2-dimethyl-N-[(3R)-oxolan-3-yl]benzenesulfonamide
CID 99634312
3-fluoro-N-methyl-4-nitro-N-(oxolan-3-yl)benzenesulfonamide
CID 82854734
5-(chloromethyl)-N,2-dimethyl-N-(oxolan-3-yl)benzenesulfonamide
CID 82744473
5-(aminomethyl)-2,4-dichloro-N-methyl-N-(oxolan-3-yl)benzenesulfonamide
CID 82745272
5-amino-2-fluoro-N,4-dimethyl-N-(oxolan-3-yl)benzenesulfonamide
CID 82740574
2,4-dichloro-3-fluoro-N-methyl-N-[(3R)-oxolan-3-yl]benzenesulfonamide
CID 99858909
2-[(4-chloro-2-methyl-5-nitrophenyl)sulfonyl-methylamino]-N-methylacetamide
CID 80718138
5-(chloromethyl)-N,2-dimethyl-N-(oxolan-3-yl)thiophene-3-sulfonamide
CID 82746154
4-chloro-N-(cyclopropylmethyl)-2-methyl-5-nitrobenzenesulfonamide
CID 80709341
2-chloro-4-methyl-5-nitro-N-[(3R)-oxan-3-yl]benzenesulfonamide
CID 97001248
4-bromo-N,3-dimethyl-N-(oxolan-3-yl)benzenesulfonamide
CID 78947881
4-chloro-N-(2-hydroxyethyl)-2-methyl-5-nitro-N-propylbenzenesulfonamide
CID 81042152

Frequently Asked Questions

What is the IUPAC name of 4-chloro-N,2-dimethyl-5-nitro-N-(oxolan-3-yl)benzenesulfonamide?
The IUPAC name of 4-chloro-N,2-dimethyl-5-nitro-N-(oxolan-3-yl)benzenesulfonamide (CID 81495206) is 4-chloro-N,2-dimethyl-5-nitro-N-(oxolan-3-yl)benzenesulfonamide.
What is the SMILES notation for 4-chloro-N,2-dimethyl-5-nitro-N-(oxolan-3-yl)benzenesulfonamide?
The canonical SMILES for 4-chloro-N,2-dimethyl-5-nitro-N-(oxolan-3-yl)benzenesulfonamide is Cc1cc(Cl)c([N+](=O)[O-])cc1S(=O)(=O)N(C)C1CCOC1.
What is the InChIKey of 4-chloro-N,2-dimethyl-5-nitro-N-(oxolan-3-yl)benzenesulfonamide?
The InChIKey is SDMWHLIBDGWXNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15ClN2O5S/c1-8-5-10(13)11(15(16)17)6-12(8)21(18,19)14(2)9-3-4-20-7-9/h5-6,9H,3-4,7H2,1-2H3.
What are the key properties of 4-chloro-N,2-dimethyl-5-nitro-N-(oxolan-3-yl)benzenesulfonamide?
4-chloro-N,2-dimethyl-5-nitro-N-(oxolan-3-yl)benzenesulfonamide has a molecular weight of 334.78 g/mol, XLogP of 1.97, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N,2-dimethyl-5-nitro-N-(oxolan-3-yl)benzenesulfonamide is sourced from PubChem (CID 81495206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).