4-chloro-N-methyl-2-nitro-N-(oxan-2-ylmethyl)benzenesulfonamide

C13H17ClN2O5S — CID 86825290

IUPAC4-chloro-N-methyl-2-nitro-N-(oxan-2-ylmethyl)benzenesulfonamide
SMILESCN(CC1CCCCO1)S(=O)(=O)c1ccc(Cl)cc1[N+](=O)[O-]
InChIInChI=1S/C13H17ClN2O5S/c1-15(9-11-4-2-3-7-21-11)22(19,20)13-6-5-10(14)8-12(13)16(17)18/h5-6,8,11H,2-4,7,9H2,1H3
InChIKeyJFWQKKCJCNCIPD-UHFFFAOYSA-N
MW348.81 g/mol
LogP2.44
Rot. Bonds5

About 4-chloro-N-methyl-2-nitro-N-(oxan-2-ylmethyl)benzenesulfonamide

4-chloro-N-methyl-2-nitro-N-(oxan-2-ylmethyl)benzenesulfonamide (PubChem CID 86825290) has the molecular formula C13H17ClN2O5S and a molecular weight of 348.81 g/mol. Its IUPAC name is 4-chloro-N-methyl-2-nitro-N-(oxan-2-ylmethyl)benzenesulfonamide.

Molecular Properties

Compound Name4-chloro-N-methyl-2-nitro-N-(oxan-2-ylmethyl)benzenesulfonamide
PubChem CID86825290
Molecular FormulaC13H17ClN2O5S
Molecular Weight348.81 g/mol
Exact Mass348.05
IUPAC Name4-chloro-N-methyl-2-nitro-N-(oxan-2-ylmethyl)benzenesulfonamide
SMILESCN(CC1CCCCO1)S(=O)(=O)c1ccc(Cl)cc1[N+](=O)[O-]
InChIInChI=1S/C13H17ClN2O5S/c1-15(9-11-4-2-3-7-21-11)22(19,20)13-6-5-10(14)8-12(13)16(17)18/h5-6,8,11H,2-4,7,9H2,1H3
InChIKeyJFWQKKCJCNCIPD-UHFFFAOYSA-N
XLogP2.44
TPSA89.75 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.81
LogP ≤ 52.44
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

5-amino-N-methyl-2-nitro-N-(oxolan-2-ylmethyl)benzenesulfonamide
CID 62158780
3-bromo-2-chloro-N-methyl-5-nitro-N-(oxan-2-ylmethyl)benzenesulfonamide
CID 119040582
N,2,3-trimethyl-5-nitro-N-(oxan-2-ylmethyl)benzenesulfonamide
CID 86825297
5-amino-N-methyl-4-nitro-N-(oxan-2-ylmethyl)thiophene-2-sulfonamide
CID 80730050
3-fluoro-N-methyl-4-nitro-N-(oxolan-2-ylmethyl)benzenesulfonamide
CID 82846972
N-(3-aminopropyl)-4-chloro-N-methyl-2-nitrobenzenesulfonamide
CID 115319044
2-cyano-N-methyl-N-[[(2R)-oxan-2-yl]methyl]benzenesulfonamide
CID 94195591
4-fluoro-N-methyl-N-(oxan-2-ylmethyl)benzenesulfonamide
CID 60750571
4-hydroxy-N-methyl-N-(oxan-2-ylmethyl)benzenesulfonamide
CID 61435824
4-amino-3-fluoro-N-methyl-N-(oxan-2-ylmethyl)benzenesulfonamide
CID 82843648
4-chloro-N-methyl-2-nitro-N-piperidin-4-ylbenzenesulfonamide;hydrochloride
CID 119965865
4-(aminomethyl)-2-fluoro-N-methyl-N-(oxolan-2-ylmethyl)benzenesulfonamide
CID 79190871

Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-methyl-2-nitro-N-(oxan-2-ylmethyl)benzenesulfonamide?
The IUPAC name of 4-chloro-N-methyl-2-nitro-N-(oxan-2-ylmethyl)benzenesulfonamide (CID 86825290) is 4-chloro-N-methyl-2-nitro-N-(oxan-2-ylmethyl)benzenesulfonamide.
What is the SMILES notation for 4-chloro-N-methyl-2-nitro-N-(oxan-2-ylmethyl)benzenesulfonamide?
The canonical SMILES for 4-chloro-N-methyl-2-nitro-N-(oxan-2-ylmethyl)benzenesulfonamide is CN(CC1CCCCO1)S(=O)(=O)c1ccc(Cl)cc1[N+](=O)[O-].
What is the InChIKey of 4-chloro-N-methyl-2-nitro-N-(oxan-2-ylmethyl)benzenesulfonamide?
The InChIKey is JFWQKKCJCNCIPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17ClN2O5S/c1-15(9-11-4-2-3-7-21-11)22(19,20)13-6-5-10(14)8-12(13)16(17)18/h5-6,8,11H,2-4,7,9H2,1H3.
What are the key properties of 4-chloro-N-methyl-2-nitro-N-(oxan-2-ylmethyl)benzenesulfonamide?
4-chloro-N-methyl-2-nitro-N-(oxan-2-ylmethyl)benzenesulfonamide has a molecular weight of 348.81 g/mol, XLogP of 2.44, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-methyl-2-nitro-N-(oxan-2-ylmethyl)benzenesulfonamide is sourced from PubChem (CID 86825290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).