N-(4-bromo-2-nitro-5-propoxyphenyl)-4-methylbenzenesulfonamide

C16H17BrN2O5S — CID 169370175

IUPACN-(4-bromo-2-nitro-5-propoxyphenyl)-4-methylbenzenesulfonamide
SMILESCCCOc1cc(NS(=O)(=O)c2ccc(C)cc2)c([N+](=O)[O-])cc1Br
InChIInChI=1S/C16H17BrN2O5S/c1-3-8-24-16-10-14(15(19(20)21)9-13(16)17)18-25(22,23)12-6-4-11(2)5-7-12/h4-7,9-10,18H,3,8H2,1-2H3
InChIKeyLJXOMXKEPAVAJW-UHFFFAOYSA-N
MW429.29 g/mol
LogP4.26
Rot. Bonds7

About N-(4-bromo-2-nitro-5-propoxyphenyl)-4-methylbenzenesulfonamide

N-(4-bromo-2-nitro-5-propoxyphenyl)-4-methylbenzenesulfonamide (PubChem CID 169370175) has the molecular formula C16H17BrN2O5S and a molecular weight of 429.29 g/mol. Its IUPAC name is N-(4-bromo-2-nitro-5-propoxyphenyl)-4-methylbenzenesulfonamide.

Molecular Properties

Compound NameN-(4-bromo-2-nitro-5-propoxyphenyl)-4-methylbenzenesulfonamide
PubChem CID169370175
Molecular FormulaC16H17BrN2O5S
Molecular Weight429.29 g/mol
Exact Mass428.00
IUPAC NameN-(4-bromo-2-nitro-5-propoxyphenyl)-4-methylbenzenesulfonamide
SMILESCCCOc1cc(NS(=O)(=O)c2ccc(C)cc2)c([N+](=O)[O-])cc1Br
InChIInChI=1S/C16H17BrN2O5S/c1-3-8-24-16-10-14(15(19(20)21)9-13(16)17)18-25(22,23)12-6-4-11(2)5-7-12/h4-7,9-10,18H,3,8H2,1-2H3
InChIKeyLJXOMXKEPAVAJW-UHFFFAOYSA-N
XLogP4.26
TPSA98.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.29
LogP ≤ 54.26
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

N-(5-fluoro-4-methoxy-2-nitrophenyl)-4-methylbenzenesulfonamide
CID 169373058
4-bromo-N-(5-methyl-2-nitrophenyl)benzenesulfonamide
CID 115912716
N-(4-butyl-2-nitrophenyl)-4-methylbenzenesulfonamide
CID 169370021
N-(2,4-dibromo-6-nitrophenyl)-4-methylbenzenesulfonamide
CID 169370091
4-methyl-N-(6-nitro-1,3-benzodioxol-5-yl)benzenesulfonamide
CID 169371408
N-(2-bromo-4-tert-butyl-6-nitrophenyl)-4-methylbenzenesulfonamide
CID 169370316
4-bromo-N-(2-propoxyphenyl)benzenesulfonamide
CID 26952096
N-(3-bromo-4-methyl-5-nitrophenyl)-4-methylbenzenesulfonamide
CID 169373129
4-bromo-2-nitro-1-propoxybenzene
CID 61373992
N-(2,4-dinitro-5-piperidin-1-ylphenyl)-4-methylbenzenesulfonamide
CID 169372915
N-(2-bromo-5-ethylsulfonylphenyl)-4-methylbenzenesulfonamide
CID 169370073
N-(4-bromo-5-ethoxy-2-nitrophenyl)formamide
CID 168654266

Frequently Asked Questions

What is the IUPAC name of N-(4-bromo-2-nitro-5-propoxyphenyl)-4-methylbenzenesulfonamide?
The IUPAC name of N-(4-bromo-2-nitro-5-propoxyphenyl)-4-methylbenzenesulfonamide (CID 169370175) is N-(4-bromo-2-nitro-5-propoxyphenyl)-4-methylbenzenesulfonamide.
What is the SMILES notation for N-(4-bromo-2-nitro-5-propoxyphenyl)-4-methylbenzenesulfonamide?
The canonical SMILES for N-(4-bromo-2-nitro-5-propoxyphenyl)-4-methylbenzenesulfonamide is CCCOc1cc(NS(=O)(=O)c2ccc(C)cc2)c([N+](=O)[O-])cc1Br.
What is the InChIKey of N-(4-bromo-2-nitro-5-propoxyphenyl)-4-methylbenzenesulfonamide?
The InChIKey is LJXOMXKEPAVAJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17BrN2O5S/c1-3-8-24-16-10-14(15(19(20)21)9-13(16)17)18-25(22,23)12-6-4-11(2)5-7-12/h4-7,9-10,18H,3,8H2,1-2H3.
What are the key properties of N-(4-bromo-2-nitro-5-propoxyphenyl)-4-methylbenzenesulfonamide?
N-(4-bromo-2-nitro-5-propoxyphenyl)-4-methylbenzenesulfonamide has a molecular weight of 429.29 g/mol, XLogP of 4.26, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-bromo-2-nitro-5-propoxyphenyl)-4-methylbenzenesulfonamide is sourced from PubChem (CID 169370175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).