4-bromo-N-(4-ethylphenyl)-N-(2-methylpropyl)-3-(methylsulfonimidoyl)benzenesulfonamide

C19H25BrN2O3S2 — CID 121414093

IUPAC4-bromo-N-(4-ethylphenyl)-N-(2-methylpropyl)-3-(methylsulfonimidoyl)benzenesulfonamide
SMILES[H]N=S(C)(=O)c1cc(S(=O)(=O)N(CC(C)C)c2ccc(CC)cc2)ccc1Br
InChIInChI=1S/C19H25BrN2O3S2/c1-5-15-6-8-16(9-7-15)22(13-14(2)3)27(24,25)17-10-11-18(20)19(12-17)26(4,21)23/h6-12,14,21H,5,13H2,1-4H3
InChIKeyXTFBAQLVFNTCPP-UHFFFAOYSA-N
MW473.46 g/mol
LogP4.90
Rot. Bonds7

About 4-bromo-N-(4-ethylphenyl)-N-(2-methylpropyl)-3-(methylsulfonimidoyl)benzenesulfonamide

4-bromo-N-(4-ethylphenyl)-N-(2-methylpropyl)-3-(methylsulfonimidoyl)benzenesulfonamide (PubChem CID 121414093) has the molecular formula C19H25BrN2O3S2 and a molecular weight of 473.46 g/mol. Its IUPAC name is 4-bromo-N-(4-ethylphenyl)-N-(2-methylpropyl)-3-(methylsulfonimidoyl)benzenesulfonamide.

Molecular Properties

Compound Name4-bromo-N-(4-ethylphenyl)-N-(2-methylpropyl)-3-(methylsulfonimidoyl)benzenesulfonamide
PubChem CID121414093
Molecular FormulaC19H25BrN2O3S2
Molecular Weight473.46 g/mol
Exact Mass472.05
IUPAC Name4-bromo-N-(4-ethylphenyl)-N-(2-methylpropyl)-3-(methylsulfonimidoyl)benzenesulfonamide
SMILES[H]N=S(C)(=O)c1cc(S(=O)(=O)N(CC(C)C)c2ccc(CC)cc2)ccc1Br
InChIInChI=1S/C19H25BrN2O3S2/c1-5-15-6-8-16(9-7-15)22(13-14(2)3)27(24,25)17-10-11-18(20)19(12-17)26(4,21)23/h6-12,14,21H,5,13H2,1-4H3
InChIKeyXTFBAQLVFNTCPP-UHFFFAOYSA-N
XLogP4.90
TPSA78.30 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.46
LogP ≤ 54.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-bromo-5-[(4-ethylphenyl)-(2-methylpropyl)sulfamoyl]benzoic acid
CID 86731598
N-(4-ethylphenyl)-N-(2-methylpropyl)-3-(methylsulfonimidoyl)-4-(pyridin-4-ylmethoxy)benzenesulfonamide
CID 121414161
4-[2-(6-bicyclo[3.1.0]hexanyl)ethyl]-N-(4-ethylphenyl)-N-(2-methylpropyl)-3-(methylsulfonimidoyl)benzenesulfonamide
CID 137445868
N-(4-ethylphenyl)-N-(2-methylpropyl)-3-(methylsulfonimidoyl)-4-piperidin-4-yloxybenzenesulfonamide
CID 121414157
N-(4-ethylphenyl)-N-(2-methylpropyl)-3-(methylsulfonimidoyl)-4-(pyrimidin-4-ylmethylamino)benzenesulfonamide
CID 121414152
4-[(1,1-dioxothian-4-yl)amino]-N-(4-ethylphenyl)-N-(2-methylpropyl)-3-(methylsulfonimidoyl)benzenesulfonamide
CID 121429475
N-(4-ethylphenyl)-N-(2-methylpropyl)-3-(methylsulfonimidoyl)-4-[[(1R)-1-(oxan-4-yl)ethyl]amino]benzenesulfonamide
CID 121414176
N-(4-ethylphenyl)-N-(2-methylpropyl)-3-(methylsulfonimidoyl)-4-(oxan-4-ylmethoxy)benzenesulfonamide
CID 121429520
4-[(4-ethyloxan-4-yl)methylamino]-N-(4-ethylphenyl)-N-(2-methylpropyl)-3-(methylsulfonimidoyl)benzenesulfonamide
CID 121429512
N-(4-ethylphenyl)-N-(2-methylpropyl)-3-(methylsulfonimidoyl)-4-(piperidin-4-ylmethoxy)benzenesulfonamide
CID 134607306
N-(4-ethylphenyl)-N-(2-methylpropyl)-3-(methylsulfonimidoyl)-4-(3-oxabicyclo[3.1.0]hexan-6-ylmethoxy)benzenesulfonamide
CID 121414086
4-[(1,1-dihydroxythiolan-3-yl)amino]-N-(4-ethylphenyl)-N-(2-methylpropyl)-3-(methylsulfonimidoyl)benzenesulfonamide
CID 134607324

Frequently Asked Questions

What is the IUPAC name of 4-bromo-N-(4-ethylphenyl)-N-(2-methylpropyl)-3-(methylsulfonimidoyl)benzenesulfonamide?
The IUPAC name of 4-bromo-N-(4-ethylphenyl)-N-(2-methylpropyl)-3-(methylsulfonimidoyl)benzenesulfonamide (CID 121414093) is 4-bromo-N-(4-ethylphenyl)-N-(2-methylpropyl)-3-(methylsulfonimidoyl)benzenesulfonamide.
What is the SMILES notation for 4-bromo-N-(4-ethylphenyl)-N-(2-methylpropyl)-3-(methylsulfonimidoyl)benzenesulfonamide?
The canonical SMILES for 4-bromo-N-(4-ethylphenyl)-N-(2-methylpropyl)-3-(methylsulfonimidoyl)benzenesulfonamide is [H]N=S(C)(=O)c1cc(S(=O)(=O)N(CC(C)C)c2ccc(CC)cc2)ccc1Br.
What is the InChIKey of 4-bromo-N-(4-ethylphenyl)-N-(2-methylpropyl)-3-(methylsulfonimidoyl)benzenesulfonamide?
The InChIKey is XTFBAQLVFNTCPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25BrN2O3S2/c1-5-15-6-8-16(9-7-15)22(13-14(2)3)27(24,25)17-10-11-18(20)19(12-17)26(4,21)23/h6-12,14,21H,5,13H2,1-4H3.
What are the key properties of 4-bromo-N-(4-ethylphenyl)-N-(2-methylpropyl)-3-(methylsulfonimidoyl)benzenesulfonamide?
4-bromo-N-(4-ethylphenyl)-N-(2-methylpropyl)-3-(methylsulfonimidoyl)benzenesulfonamide has a molecular weight of 473.46 g/mol, XLogP of 4.90, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-N-(4-ethylphenyl)-N-(2-methylpropyl)-3-(methylsulfonimidoyl)benzenesulfonamide is sourced from PubChem (CID 121414093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).