4-bromo-3-methyl-N-(2-nitro-5-pyridin-3-ylphenyl)benzenesulfonamide

C18H14BrN3O4S — CID 129292483

IUPAC4-bromo-3-methyl-N-(2-nitro-5-pyridin-3-ylphenyl)benzenesulfonamide
SMILESCc1cc(S(=O)(=O)Nc2cc(-c3cccnc3)ccc2[N+](=O)[O-])ccc1Br
InChIInChI=1S/C18H14BrN3O4S/c1-12-9-15(5-6-16(12)19)27(25,26)21-17-10-13(4-7-18(17)22(23)24)14-3-2-8-20-11-14/h2-11,21H,1H3
InChIKeyRQZGHWRWCCMHPL-UHFFFAOYSA-N
MW448.30 g/mol
LogP4.53
Rot. Bonds5

About 4-bromo-3-methyl-N-(2-nitro-5-pyridin-3-ylphenyl)benzenesulfonamide

4-bromo-3-methyl-N-(2-nitro-5-pyridin-3-ylphenyl)benzenesulfonamide (PubChem CID 129292483) has the molecular formula C18H14BrN3O4S and a molecular weight of 448.30 g/mol. Its IUPAC name is 4-bromo-3-methyl-N-(2-nitro-5-pyridin-3-ylphenyl)benzenesulfonamide.

Molecular Properties

Compound Name4-bromo-3-methyl-N-(2-nitro-5-pyridin-3-ylphenyl)benzenesulfonamide
PubChem CID129292483
Molecular FormulaC18H14BrN3O4S
Molecular Weight448.30 g/mol
Exact Mass446.99
IUPAC Name4-bromo-3-methyl-N-(2-nitro-5-pyridin-3-ylphenyl)benzenesulfonamide
SMILESCc1cc(S(=O)(=O)Nc2cc(-c3cccnc3)ccc2[N+](=O)[O-])ccc1Br
InChIInChI=1S/C18H14BrN3O4S/c1-12-9-15(5-6-16(12)19)27(25,26)21-17-10-13(4-7-18(17)22(23)24)14-3-2-8-20-11-14/h2-11,21H,1H3
InChIKeyRQZGHWRWCCMHPL-UHFFFAOYSA-N
XLogP4.53
TPSA102.20 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.30
LogP ≤ 54.53
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-bromo-N-(2-methoxy-3-pyridinyl)-3-methylbenzenesulfonamide
CID 47038316
3-fluoro-N-(2-methyl-3-pyridinyl)-4-nitrobenzenesulfonamide
CID 82847321
4-bromo-N-(5-methyl-2-nitrophenyl)benzenesulfonamide
CID 115912716
4-bromo-N-(2,4-dibromophenyl)-3-methylbenzenesulfonamide
CID 60640730
4-hydroxy-3-nitro-N-pyridin-3-ylbenzenesulfonamide
CID 43217817
4-bromo-N-(3-chloro-2-pyridinyl)-3-methylbenzenesulfonamide
CID 103943858
4-bromo-3-methyl-N-(4-methyl-1H-pyrazol-5-yl)benzenesulfonamide
CID 113237166
4-bromo-N-(5-bromo-2-fluorophenyl)-3-methylbenzenesulfonamide
CID 60824396
4-bromo-N-[2-nitro-5-(trifluoromethyl)phenyl]benzenesulfonamide
CID 174931196
3-[5-(3-methyl-4-nitrophenyl)-1H-1,2,4-triazol-3-yl]pyridine
CID 43826489
3,4-dimethyl-N-(4-pyridin-3-yl-1,3-thiazol-2-yl)benzenesulfonamide
CID 110446641
3-(3-bromo-5-nitrophenyl)pyridine
CID 119089037

Frequently Asked Questions

What is the IUPAC name of 4-bromo-3-methyl-N-(2-nitro-5-pyridin-3-ylphenyl)benzenesulfonamide?
The IUPAC name of 4-bromo-3-methyl-N-(2-nitro-5-pyridin-3-ylphenyl)benzenesulfonamide (CID 129292483) is 4-bromo-3-methyl-N-(2-nitro-5-pyridin-3-ylphenyl)benzenesulfonamide.
What is the SMILES notation for 4-bromo-3-methyl-N-(2-nitro-5-pyridin-3-ylphenyl)benzenesulfonamide?
The canonical SMILES for 4-bromo-3-methyl-N-(2-nitro-5-pyridin-3-ylphenyl)benzenesulfonamide is Cc1cc(S(=O)(=O)Nc2cc(-c3cccnc3)ccc2[N+](=O)[O-])ccc1Br.
What is the InChIKey of 4-bromo-3-methyl-N-(2-nitro-5-pyridin-3-ylphenyl)benzenesulfonamide?
The InChIKey is RQZGHWRWCCMHPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14BrN3O4S/c1-12-9-15(5-6-16(12)19)27(25,26)21-17-10-13(4-7-18(17)22(23)24)14-3-2-8-20-11-14/h2-11,21H,1H3.
What are the key properties of 4-bromo-3-methyl-N-(2-nitro-5-pyridin-3-ylphenyl)benzenesulfonamide?
4-bromo-3-methyl-N-(2-nitro-5-pyridin-3-ylphenyl)benzenesulfonamide has a molecular weight of 448.30 g/mol, XLogP of 4.53, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-3-methyl-N-(2-nitro-5-pyridin-3-ylphenyl)benzenesulfonamide is sourced from PubChem (CID 129292483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).