N-(4-ethylphenyl)-N-(2-methylpropyl)-3-(methylsulfonimidoyl)-4-(pyrimidin-4-ylmethylamino)benzenesulfonamide

C24H31N5O3S2 — CID 121414152

IUPACN-(4-ethylphenyl)-N-(2-methylpropyl)-3-(methylsulfonimidoyl)-4-(pyrimidin-4-ylmethylamino)benzenesulfonamide
SMILES[H]N=S(C)(=O)c1cc(S(=O)(=O)N(CC(C)C)c2ccc(CC)cc2)ccc1NCc1ccncn1
InChIInChI=1S/C24H31N5O3S2/c1-5-19-6-8-21(9-7-19)29(16-18(2)3)34(31,32)22-10-11-23(24(14-22)33(4,25)30)27-15-20-12-13-26-17-28-20/h6-14,17-18,25,27H,5,15-16H2,1-4H3
InChIKeyAHPPTWUWWCHBQM-UHFFFAOYSA-N
MW501.68 g/mol
LogP4.54
Rot. Bonds10

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

N-(4-ethylphenyl)-N-(2-methylpropyl)-3-(methylsulfonimidoyl)-4-(pyrimidin-4-ylmethylamino)benzenesulfonamide (PubChem CID 121414152) has the molecular formula C24H31N5O3S2 and a molecular weight of 501.68 g/mol. Its IUPAC name is N-(4-ethylphenyl)-N-(2-methylpropyl)-3-(methylsulfonimidoyl)-4-(pyrimidin-4-ylmethylamino)benzenesulfonamide.

Molecular Properties

Compound NameN-(4-ethylphenyl)-N-(2-methylpropyl)-3-(methylsulfonimidoyl)-4-(pyrimidin-4-ylmethylamino)benzenesulfonamide
PubChem CID121414152
Molecular FormulaC24H31N5O3S2
Molecular Weight501.68 g/mol
Exact Mass501.19
IUPAC NameN-(4-ethylphenyl)-N-(2-methylpropyl)-3-(methylsulfonimidoyl)-4-(pyrimidin-4-ylmethylamino)benzenesulfonamide
SMILES[H]N=S(C)(=O)c1cc(S(=O)(=O)N(CC(C)C)c2ccc(CC)cc2)ccc1NCc1ccncn1
InChIInChI=1S/C24H31N5O3S2/c1-5-19-6-8-21(9-7-19)29(16-18(2)3)34(31,32)22-10-11-23(24(14-22)33(4,25)30)27-15-20-12-13-26-17-28-20/h6-14,17-18,25,27H,5,15-16H2,1-4H3
InChIKeyAHPPTWUWWCHBQM-UHFFFAOYSA-N
XLogP4.54
TPSA116.11 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500501.68
LogP ≤ 54.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

N-(4-ethylphenyl)-N-(2-methylpropyl)-3-(methylsulfonimidoyl)-4-(pyridin-4-ylmethoxy)benzenesulfonamide
CID 121414161
4-[(4-ethyloxan-4-yl)methylamino]-N-(4-ethylphenyl)-N-(2-methylpropyl)-3-(methylsulfonimidoyl)benzenesulfonamide
CID 121429512
4-bromo-N-(4-ethylphenyl)-N-(2-methylpropyl)-3-(methylsulfonimidoyl)benzenesulfonamide
CID 121414093
N-(4-ethylphenyl)-N-(2-methylpropyl)-3-(methylsulfonimidoyl)-4-[(2-oxo-1,3-oxazolidin-5-yl)methylamino]benzenesulfonamide
CID 121429471
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-[(2-oxopiperidin-4-yl)amino]benzenesulfonamide
CID 121414064
4-[(1,1-dihydroxythiolan-3-yl)amino]-N-(4-ethylphenyl)-N-(2-methylpropyl)-3-(methylsulfonimidoyl)benzenesulfonamide
CID 134607324
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-(oxan-4-ylmethoxy)benzenesulfonamide
CID 121429520
N-(4-ethylphenyl)-N-(2-methylpropyl)-3-(methylsulfonimidoyl)-4-(3-oxabicyclo[3.1.0]hexan-6-ylmethoxy)benzenesulfonamide
CID 121414086
N-(4-ethylphenyl)-N-(2-methylpropyl)-3-(methylsulfonimidoyl)-4-(piperidin-4-ylmethoxy)benzenesulfonamide
CID 134607306

Frequently Asked Questions

What is the IUPAC name of N-(4-ethylphenyl)-N-(2-methylpropyl)-3-(methylsulfonimidoyl)-4-(pyrimidin-4-ylmethylamino)benzenesulfonamide?
The IUPAC name of N-(4-ethylphenyl)-N-(2-methylpropyl)-3-(methylsulfonimidoyl)-4-(pyrimidin-4-ylmethylamino)benzenesulfonamide (CID 121414152) is N-(4-ethylphenyl)-N-(2-methylpropyl)-3-(methylsulfonimidoyl)-4-(pyrimidin-4-ylmethylamino)benzenesulfonamide.
What is the SMILES notation for N-(4-ethylphenyl)-N-(2-methylpropyl)-3-(methylsulfonimidoyl)-4-(pyrimidin-4-ylmethylamino)benzenesulfonamide?
The canonical SMILES for N-(4-ethylphenyl)-N-(2-methylpropyl)-3-(methylsulfonimidoyl)-4-(pyrimidin-4-ylmethylamino)benzenesulfonamide is [H]N=S(C)(=O)c1cc(S(=O)(=O)N(CC(C)C)c2ccc(CC)cc2)ccc1NCc1ccncn1.
What is the InChIKey of N-(4-ethylphenyl)-N-(2-methylpropyl)-3-(methylsulfonimidoyl)-4-(pyrimidin-4-ylmethylamino)benzenesulfonamide?
The InChIKey is AHPPTWUWWCHBQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H31N5O3S2/c1-5-19-6-8-21(9-7-19)29(16-18(2)3)34(31,32)22-10-11-23(24(14-22)33(4,25)30)27-15-20-12-13-26-17-28-20/h6-14,17-18,25,27H,5,15-16H2,1-4H3.
What are the key properties of N-(4-ethylphenyl)-N-(2-methylpropyl)-3-(methylsulfonimidoyl)-4-(pyrimidin-4-ylmethylamino)benzenesulfonamide?
N-(4-ethylphenyl)-N-(2-methylpropyl)-3-(methylsulfonimidoyl)-4-(pyrimidin-4-ylmethylamino)benzenesulfonamide has a molecular weight of 501.68 g/mol, XLogP of 4.54, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-ethylphenyl)-N-(2-methylpropyl)-3-(methylsulfonimidoyl)-4-(pyrimidin-4-ylmethylamino)benzenesulfonamide is sourced from PubChem (CID 121414152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).