2-chloro-5-nitro-N-(oxan-4-ylmethyl)benzenesulfonamide

C12H15ClN2O5S — CID 63711095

IUPAC2-chloro-5-nitro-N-(oxan-4-ylmethyl)benzenesulfonamide
SMILESO=[N+]([O-])c1ccc(Cl)c(S(=O)(=O)NCC2CCOCC2)c1
InChIInChI=1S/C12H15ClN2O5S/c13-11-2-1-10(15(16)17)7-12(11)21(18,19)14-8-9-3-5-20-6-4-9/h1-2,7,9,14H,3-6,8H2
InChIKeyRZZGMRGXMKKIIQ-UHFFFAOYSA-N
MW334.78 g/mol
LogP1.95
Rot. Bonds5

About 2-chloro-5-nitro-N-(oxan-4-ylmethyl)benzenesulfonamide

2-chloro-5-nitro-N-(oxan-4-ylmethyl)benzenesulfonamide (PubChem CID 63711095) has the molecular formula C12H15ClN2O5S and a molecular weight of 334.78 g/mol. Its IUPAC name is 2-chloro-5-nitro-N-(oxan-4-ylmethyl)benzenesulfonamide.

Molecular Properties

Compound Name2-chloro-5-nitro-N-(oxan-4-ylmethyl)benzenesulfonamide
PubChem CID63711095
Molecular FormulaC12H15ClN2O5S
Molecular Weight334.78 g/mol
Exact Mass334.04
IUPAC Name2-chloro-5-nitro-N-(oxan-4-ylmethyl)benzenesulfonamide
SMILESO=[N+]([O-])c1ccc(Cl)c(S(=O)(=O)NCC2CCOCC2)c1
InChIInChI=1S/C12H15ClN2O5S/c13-11-2-1-10(15(16)17)7-12(11)21(18,19)14-8-9-3-5-20-6-4-9/h1-2,7,9,14H,3-6,8H2
InChIKeyRZZGMRGXMKKIIQ-UHFFFAOYSA-N
XLogP1.95
TPSA98.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.78
LogP ≤ 51.95
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

2-amino-4-nitro-N-(oxan-4-ylmethyl)benzenesulfonamide
CID 63706934
2-amino-N-(cyclopentylmethyl)-5-nitrobenzenesulfonamide
CID 62143602
N-(cyclopropylmethyl)-2-hydrazinyl-5-nitrobenzenesulfonamide
CID 43325324
2-chloro-5-nitro-N-(2-pyrrolidin-3-ylethyl)benzenesulfonamide
CID 63624350
4-amino-2-chloro-N-(oxan-4-ylmethyl)benzenesulfonamide
CID 63726955
2-amino-N-(cyclopentylmethyl)-4-nitrobenzenesulfonamide
CID 62143603
2-chloro-N-(2-methylsulfonylethyl)-5-nitrobenzenesulfonamide
CID 60918252
2-chloro-N-cyclohexyl-5-nitrobenzenesulfonamide
CID 4115562
5-amino-2-chloro-N-(cyclopropylmethyl)benzenesulfonamide
CID 29031468
N-(cyclopropylmethyl)-2-(ethylamino)-4-nitrobenzenesulfonamide
CID 62149900
2-chloro-N-[[(3S)-oxolan-3-yl]methyl]-5-(trifluoromethyl)benzenesulfonamide
CID 94061212
N-(2-bromoprop-2-enyl)-2-chloro-5-nitrobenzenesulfonamide
CID 113465015

Frequently Asked Questions

What is the IUPAC name of 2-chloro-5-nitro-N-(oxan-4-ylmethyl)benzenesulfonamide?
The IUPAC name of 2-chloro-5-nitro-N-(oxan-4-ylmethyl)benzenesulfonamide (CID 63711095) is 2-chloro-5-nitro-N-(oxan-4-ylmethyl)benzenesulfonamide.
What is the SMILES notation for 2-chloro-5-nitro-N-(oxan-4-ylmethyl)benzenesulfonamide?
The canonical SMILES for 2-chloro-5-nitro-N-(oxan-4-ylmethyl)benzenesulfonamide is O=[N+]([O-])c1ccc(Cl)c(S(=O)(=O)NCC2CCOCC2)c1.
What is the InChIKey of 2-chloro-5-nitro-N-(oxan-4-ylmethyl)benzenesulfonamide?
The InChIKey is RZZGMRGXMKKIIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15ClN2O5S/c13-11-2-1-10(15(16)17)7-12(11)21(18,19)14-8-9-3-5-20-6-4-9/h1-2,7,9,14H,3-6,8H2.
What are the key properties of 2-chloro-5-nitro-N-(oxan-4-ylmethyl)benzenesulfonamide?
2-chloro-5-nitro-N-(oxan-4-ylmethyl)benzenesulfonamide has a molecular weight of 334.78 g/mol, XLogP of 1.95, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-5-nitro-N-(oxan-4-ylmethyl)benzenesulfonamide is sourced from PubChem (CID 63711095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).