4-chloro-N-methyl-2-nitro-N-(2-pyridin-4-ylethyl)benzenesulfonamide

C14H14ClN3O4S — CID 47084790

IUPAC4-chloro-N-methyl-2-nitro-N-(2-pyridin-4-ylethyl)benzenesulfonamide
SMILESCN(CCc1ccncc1)S(=O)(=O)c1ccc(Cl)cc1[N+](=O)[O-]
InChIInChI=1S/C14H14ClN3O4S/c1-17(9-6-11-4-7-16-8-5-11)23(21,22)14-3-2-12(15)10-13(14)18(19)20/h2-5,7-8,10H,6,9H2,1H3
InChIKeyLNGFUMJDIAAQFT-UHFFFAOYSA-N
MW355.80 g/mol
LogP2.51
Rot. Bonds6

About 4-chloro-N-methyl-2-nitro-N-(2-pyridin-4-ylethyl)benzenesulfonamide

4-chloro-N-methyl-2-nitro-N-(2-pyridin-4-ylethyl)benzenesulfonamide (PubChem CID 47084790) has the molecular formula C14H14ClN3O4S and a molecular weight of 355.80 g/mol. Its IUPAC name is 4-chloro-N-methyl-2-nitro-N-(2-pyridin-4-ylethyl)benzenesulfonamide.

Molecular Properties

Compound Name4-chloro-N-methyl-2-nitro-N-(2-pyridin-4-ylethyl)benzenesulfonamide
PubChem CID47084790
Molecular FormulaC14H14ClN3O4S
Molecular Weight355.80 g/mol
Exact Mass355.04
IUPAC Name4-chloro-N-methyl-2-nitro-N-(2-pyridin-4-ylethyl)benzenesulfonamide
SMILESCN(CCc1ccncc1)S(=O)(=O)c1ccc(Cl)cc1[N+](=O)[O-]
InChIInChI=1S/C14H14ClN3O4S/c1-17(9-6-11-4-7-16-8-5-11)23(21,22)14-3-2-12(15)10-13(14)18(19)20/h2-5,7-8,10H,6,9H2,1H3
InChIKeyLNGFUMJDIAAQFT-UHFFFAOYSA-N
XLogP2.51
TPSA93.41 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.80
LogP ≤ 52.51
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

N-(3-aminopropyl)-4-chloro-N-methyl-2-nitrobenzenesulfonamide
CID 115319044
3,4-difluoro-N-methyl-N-(2-pyridin-4-ylethyl)benzenesulfonamide
CID 110757618
5-chloro-2-nitro-N-(2-pyridin-4-ylethyl)aniline
CID 115469594
4-chloro-N-methyl-2-nitro-N-(oxan-2-ylmethyl)benzenesulfonamide
CID 86825290
4-chloro-N-(4-chlorophenyl)-2-nitro-N-(pyridin-3-ylmethyl)benzenesulfonamide
CID 52708249
N-(3-aminopropyl)-N-benzyl-4-chloro-2-nitrobenzenesulfonamide
CID 120664211
4-chloro-N-methyl-N-(pyridin-4-ylmethyl)-2-(trifluoromethyl)benzenesulfonamide
CID 134018087
N-methyl-2-nitro-N-propylbenzenesulfonamide
CID 86867161
N-(dimethylsulfamoyl)-N-methyl-2-pyridin-4-ylethanamine
CID 110755632
N-methyl-4-[(2-methylpropan-2-yl)oxy]-N-(2-pyridin-4-ylethyl)benzenesulfonamide
CID 110757747
4-[methyl(2-pyridin-4-ylethyl)amino]-3-nitrobenzaldehyde
CID 60913384
4-chloro-N-methyl-2-nitro-N-piperidin-4-ylbenzenesulfonamide;hydrochloride
CID 119965865

Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-methyl-2-nitro-N-(2-pyridin-4-ylethyl)benzenesulfonamide?
The IUPAC name of 4-chloro-N-methyl-2-nitro-N-(2-pyridin-4-ylethyl)benzenesulfonamide (CID 47084790) is 4-chloro-N-methyl-2-nitro-N-(2-pyridin-4-ylethyl)benzenesulfonamide.
What is the SMILES notation for 4-chloro-N-methyl-2-nitro-N-(2-pyridin-4-ylethyl)benzenesulfonamide?
The canonical SMILES for 4-chloro-N-methyl-2-nitro-N-(2-pyridin-4-ylethyl)benzenesulfonamide is CN(CCc1ccncc1)S(=O)(=O)c1ccc(Cl)cc1[N+](=O)[O-].
What is the InChIKey of 4-chloro-N-methyl-2-nitro-N-(2-pyridin-4-ylethyl)benzenesulfonamide?
The InChIKey is LNGFUMJDIAAQFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14ClN3O4S/c1-17(9-6-11-4-7-16-8-5-11)23(21,22)14-3-2-12(15)10-13(14)18(19)20/h2-5,7-8,10H,6,9H2,1H3.
What are the key properties of 4-chloro-N-methyl-2-nitro-N-(2-pyridin-4-ylethyl)benzenesulfonamide?
4-chloro-N-methyl-2-nitro-N-(2-pyridin-4-ylethyl)benzenesulfonamide has a molecular weight of 355.80 g/mol, XLogP of 2.51, 6 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-(2-pyridin-4-ylethyl)benzenesulfonamide is sourced from PubChem (CID 47084790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).