2-chloro-4-methyl-5-nitro-N-[(3R)-oxan-3-yl]benzenesulfonamide

C12H15ClN2O5S — CID 97001248

IUPAC2-chloro-4-methyl-5-nitro-N-[(3R)-oxan-3-yl]benzenesulfonamide
SMILESCc1cc(Cl)c(S(=O)(=O)N[C@@H]2CCCOC2)cc1[N+](=O)[O-]
InChIInChI=1S/C12H15ClN2O5S/c1-8-5-10(13)12(6-11(8)15(16)17)21(18,19)14-9-3-2-4-20-7-9/h5-6,9,14H,2-4,7H2,1H3/t9-/m1/s1
InChIKeyBINMWTKGRNZVSV-SECBINFHSA-N
MW334.78 g/mol
LogP2.01
Rot. Bonds4

About 2-chloro-4-methyl-5-nitro-N-[(3R)-oxan-3-yl]benzenesulfonamide

2-chloro-4-methyl-5-nitro-N-[(3R)-oxan-3-yl]benzenesulfonamide (PubChem CID 97001248) has the molecular formula C12H15ClN2O5S and a molecular weight of 334.78 g/mol. Its IUPAC name is 2-chloro-4-methyl-5-nitro-N-[(3R)-oxan-3-yl]benzenesulfonamide.

Molecular Properties

Compound Name2-chloro-4-methyl-5-nitro-N-[(3R)-oxan-3-yl]benzenesulfonamide
PubChem CID97001248
Molecular FormulaC12H15ClN2O5S
Molecular Weight334.78 g/mol
Exact Mass334.04
IUPAC Name2-chloro-4-methyl-5-nitro-N-[(3R)-oxan-3-yl]benzenesulfonamide
SMILESCc1cc(Cl)c(S(=O)(=O)N[C@@H]2CCCOC2)cc1[N+](=O)[O-]
InChIInChI=1S/C12H15ClN2O5S/c1-8-5-10(13)12(6-11(8)15(16)17)21(18,19)14-9-3-2-4-20-7-9/h5-6,9,14H,2-4,7H2,1H3/t9-/m1/s1
InChIKeyBINMWTKGRNZVSV-SECBINFHSA-N
XLogP2.01
TPSA98.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.78
LogP ≤ 52.01
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

5-bromo-2-nitro-N-(oxan-3-yl)benzenesulfonamide
CID 63363283
4-bromo-2-chloro-N-(oxan-3-yl)benzenesulfonamide
CID 63362034
2-amino-4,5-dimethyl-N-(oxan-3-yl)benzenesulfonamide
CID 63360464
N-cyclohexyl-4,5-dimethyl-2-nitrobenzenesulfonamide
CID 61222962
2-chloro-5-(ethylaminomethyl)-N-(oxan-3-yl)benzenesulfonamide
CID 106065187
3-(aminomethyl)-5-chloro-2-methyl-N-(oxan-3-yl)benzenesulfonamide
CID 106065388
2,4-dichloro-5-(oxolan-3-ylsulfamoyl)benzoic acid
CID 80716887
2,3-dimethyl-5-(methylaminomethyl)-N-(oxan-3-yl)benzenesulfonamide
CID 106065308
4-chloro-N,2-dimethyl-5-nitro-N-(oxolan-3-yl)benzenesulfonamide
CID 81495206
N-(3-methylsulfonyl-4-nitrophenyl)oxan-3-amine
CID 133401321
3-chloro-4-(methylaminomethyl)-N-(oxan-3-yl)benzenesulfonamide
CID 106065296
5-methyl-N-(oxan-3-yl)-1H-pyrazole-4-sulfonamide
CID 63361565

Frequently Asked Questions

What is the IUPAC name of 2-chloro-4-methyl-5-nitro-N-[(3R)-oxan-3-yl]benzenesulfonamide?
The IUPAC name of 2-chloro-4-methyl-5-nitro-N-[(3R)-oxan-3-yl]benzenesulfonamide (CID 97001248) is 2-chloro-4-methyl-5-nitro-N-[(3R)-oxan-3-yl]benzenesulfonamide.
What is the SMILES notation for 2-chloro-4-methyl-5-nitro-N-[(3R)-oxan-3-yl]benzenesulfonamide?
The canonical SMILES for 2-chloro-4-methyl-5-nitro-N-[(3R)-oxan-3-yl]benzenesulfonamide is Cc1cc(Cl)c(S(=O)(=O)N[C@@H]2CCCOC2)cc1[N+](=O)[O-].
What is the InChIKey of 2-chloro-4-methyl-5-nitro-N-[(3R)-oxan-3-yl]benzenesulfonamide?
The InChIKey is BINMWTKGRNZVSV-SECBINFHSA-N. The full InChI is InChI=1S/C12H15ClN2O5S/c1-8-5-10(13)12(6-11(8)15(16)17)21(18,19)14-9-3-2-4-20-7-9/h5-6,9,14H,2-4,7H2,1H3/t9-/m1/s1.
What are the key properties of 2-chloro-4-methyl-5-nitro-N-[(3R)-oxan-3-yl]benzenesulfonamide?
2-chloro-4-methyl-5-nitro-N-[(3R)-oxan-3-yl]benzenesulfonamide has a molecular weight of 334.78 g/mol, XLogP of 2.01, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-4-methyl-5-nitro-N-[(3R)-oxan-3-yl]benzenesulfonamide is sourced from PubChem (CID 97001248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).