4-methyl-3-nitro-N-(2-pyridin-4-ylethyl)benzenesulfonamide

C14H15N3O4S — CID 4918227

IUPAC4-methyl-3-nitro-N-(2-pyridin-4-ylethyl)benzenesulfonamide
SMILESCc1ccc(S(=O)(=O)NCCc2ccncc2)cc1[N+](=O)[O-]
InChIInChI=1S/C14H15N3O4S/c1-11-2-3-13(10-14(11)17(18)19)22(20,21)16-9-6-12-4-7-15-8-5-12/h2-5,7-8,10,16H,6,9H2,1H3
InChIKeyYYDYZOMCVAEJAB-UHFFFAOYSA-N
MW321.36 g/mol
LogP1.82
Rot. Bonds6

About 4-methyl-3-nitro-N-(2-pyridin-4-ylethyl)benzenesulfonamide

4-methyl-3-nitro-N-(2-pyridin-4-ylethyl)benzenesulfonamide (PubChem CID 4918227) has the molecular formula C14H15N3O4S and a molecular weight of 321.36 g/mol. Its IUPAC name is 4-methyl-3-nitro-N-(2-pyridin-4-ylethyl)benzenesulfonamide.

Molecular Properties

Compound Name4-methyl-3-nitro-N-(2-pyridin-4-ylethyl)benzenesulfonamide
PubChem CID4918227
Molecular FormulaC14H15N3O4S
Molecular Weight321.36 g/mol
Exact Mass321.08
IUPAC Name4-methyl-3-nitro-N-(2-pyridin-4-ylethyl)benzenesulfonamide
SMILESCc1ccc(S(=O)(=O)NCCc2ccncc2)cc1[N+](=O)[O-]
InChIInChI=1S/C14H15N3O4S/c1-11-2-3-13(10-14(11)17(18)19)22(20,21)16-9-6-12-4-7-15-8-5-12/h2-5,7-8,10,16H,6,9H2,1H3
InChIKeyYYDYZOMCVAEJAB-UHFFFAOYSA-N
XLogP1.82
TPSA102.20 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.36
LogP ≤ 51.82
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

4-Methyl-N-pyridin-2-ylmethyl-benzenesulfonamide
CID 731623
4-Methyl-N-pyridin-3-YL-benzenesulfonamide
CID 757406
4-nitro-N-(2-pyridin-4-ylethyl)benzenesulfonamide
CID 714395
2-nitro-N-(2-pyridin-4-ylethyl)benzenesulfonamide
CID 4915935
4-methyl-N-(pyridin-3-ylmethyl)benzenesulfonamide
CID 795996
3-Nitro-N-pyridin-2-ylmethyl-benzenesulfonamide
CID 2887049
3-nitro-N-(pyridin-4-ylmethyl)benzenesulfonamide
CID 3136220
4-methyl-N-(pyridin-4-ylmethyl)benzenesulfonamide
CID 651192
5-Nitro-2-(pyridin-3-ylmethylamino)benzenesulfonamide
CID 4024981
3-nitro-N-[(E)-1-pyridin-3-ylethylideneamino]benzenesulfonamide
CID 9646180
3-nitro-4-[(2E)-2-(1-pyridin-3-ylethylidene)hydrazinyl]benzenesulfonamide
CID 9655090
4-propyl-N-(2-pyridin-4-ylethyl)benzenesulfonamide
CID 714397

Frequently Asked Questions

What is the IUPAC name of 4-methyl-3-nitro-N-(2-pyridin-4-ylethyl)benzenesulfonamide?
The IUPAC name of 4-methyl-3-nitro-N-(2-pyridin-4-ylethyl)benzenesulfonamide (CID 4918227) is 4-methyl-3-nitro-N-(2-pyridin-4-ylethyl)benzenesulfonamide.
What is the SMILES notation for 4-methyl-3-nitro-N-(2-pyridin-4-ylethyl)benzenesulfonamide?
The canonical SMILES for 4-methyl-3-nitro-N-(2-pyridin-4-ylethyl)benzenesulfonamide is Cc1ccc(S(=O)(=O)NCCc2ccncc2)cc1[N+](=O)[O-].
What is the InChIKey of 4-methyl-3-nitro-N-(2-pyridin-4-ylethyl)benzenesulfonamide?
The InChIKey is YYDYZOMCVAEJAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15N3O4S/c1-11-2-3-13(10-14(11)17(18)19)22(20,21)16-9-6-12-4-7-15-8-5-12/h2-5,7-8,10,16H,6,9H2,1H3.
What are the key properties of 4-methyl-3-nitro-N-(2-pyridin-4-ylethyl)benzenesulfonamide?
4-methyl-3-nitro-N-(2-pyridin-4-ylethyl)benzenesulfonamide has a molecular weight of 321.36 g/mol, XLogP of 1.82, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-3-nitro-N-(2-pyridin-4-ylethyl)benzenesulfonamide is sourced from PubChem (CID 4918227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).