N-(4-ethylphenyl)-4-[(3-hydroxycyclobutyl)methylamino]-N-(2-methylpropyl)-3-(methylsulfonimidoyl)benzenesulfonamide

C24H35N3O4S2 — CID 121414065

IUPACN-(4-ethylphenyl)-4-[(3-hydroxycyclobutyl)methylamino]-N-(2-methylpropyl)-3-(methylsulfonimidoyl)benzenesulfonamide
SMILES[H]N=S(C)(=O)c1cc(S(=O)(=O)N(CC(C)C)c2ccc(CC)cc2)ccc1NCC1CC(O)C1
InChIInChI=1S/C24H35N3O4S2/c1-5-18-6-8-20(9-7-18)27(16-17(2)3)33(30,31)22-10-11-23(24(14-22)32(4,25)29)26-15-19-12-21(28)13-19/h6-11,14,17,19,21,25-26,28H,5,12-13,15-16H2,1-4H3
InChIKeyVOINJTNXBDANMG-UHFFFAOYSA-N
MW493.70 g/mol
LogP4.32
Rot. Bonds10

About N-(4-ethylphenyl)-4-[(3-hydroxycyclobutyl)methylamino]-N-(2-methylpropyl)-3-(methylsulfonimidoyl)benzenesulfonamide

N-(4-ethylphenyl)-4-[(3-hydroxycyclobutyl)methylamino]-N-(2-methylpropyl)-3-(methylsulfonimidoyl)benzenesulfonamide (PubChem CID 121414065) has the molecular formula C24H35N3O4S2 and a molecular weight of 493.70 g/mol. Its IUPAC name is N-(4-ethylphenyl)-4-[(3-hydroxycyclobutyl)methylamino]-N-(2-methylpropyl)-3-(methylsulfonimidoyl)benzenesulfonamide.

Molecular Properties

Compound NameN-(4-ethylphenyl)-4-[(3-hydroxycyclobutyl)methylamino]-N-(2-methylpropyl)-3-(methylsulfonimidoyl)benzenesulfonamide
PubChem CID121414065
Molecular FormulaC24H35N3O4S2
Molecular Weight493.70 g/mol
Exact Mass493.21
IUPAC NameN-(4-ethylphenyl)-4-[(3-hydroxycyclobutyl)methylamino]-N-(2-methylpropyl)-3-(methylsulfonimidoyl)benzenesulfonamide
SMILES[H]N=S(C)(=O)c1cc(S(=O)(=O)N(CC(C)C)c2ccc(CC)cc2)ccc1NCC1CC(O)C1
InChIInChI=1S/C24H35N3O4S2/c1-5-18-6-8-20(9-7-18)27(16-17(2)3)33(30,31)22-10-11-23(24(14-22)32(4,25)29)26-15-19-12-21(28)13-19/h6-11,14,17,19,21,25-26,28H,5,12-13,15-16H2,1-4H3
InChIKeyVOINJTNXBDANMG-UHFFFAOYSA-N
XLogP4.32
TPSA110.56 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.70
LogP ≤ 54.32
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

N-(4-ethylphenyl)-4-[(4-methyloxan-4-yl)methylamino]-N-(2-methylpropyl)-3-(methylsulfonimidoyl)benzenesulfonamide
CID 121414062
N-(4-ethylphenyl)-4-[(4-fluorooxan-4-yl)methylamino]-N-(2-methylpropyl)-3-(methylsulfonimidoyl)benzenesulfonamide
CID 121414144
N-(4-ethylphenyl)-4-[methyl(oxan-4-ylmethyl)amino]-N-(2-methylpropyl)-3-(methylsulfonimidoyl)benzenesulfonamide
CID 121414150
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-ylmethylamino)benzenesulfonamide
CID 121414177
N-(4-ethylphenyl)-4-[(4-hydroxyoxan-4-yl)methylamino]-N-(2-methylpropyl)-3-(methylsulfonimidoyl)benzenesulfonamide
CID 121429364
N-(4-ethylphenyl)-N-(2-methylpropyl)-3-(methylsulfonimidoyl)-4-[[(1S)-1-(oxan-4-yl)ethyl]amino]benzenesulfonamide
CID 121429472
4-[(4-ethyloxan-4-yl)methylamino]-N-(4-ethylphenyl)-N-(2-methylpropyl)-3-(methylsulfonimidoyl)benzenesulfonamide
CID 121429512
N-(4-ethylphenyl)-N-isobutyl-3-(S-methylsulfonimidoyl)-4-(2-oxa-6-azaspiro[3.3]heptan-6-yl)benzenesulfonamide
CID 121414091
N-(4-ethylphenyl)-N-isobutyl-3-(S-methylsulfonimidoyl)-4-(2-oxa-7-azaspiro[3.5]nonan-7-yl)benzenesulfonamide
CID 121414101
N-(4-ethylphenyl)-N-isobutyl-3-(S-methylsulfonimidoyl)-4-((oxetan-3-ylmethyl)amino)benzene-sulfonamide
CID 121414111
N-(4-ethylphenyl)-N-isobutyl-3-(S-methylsulfonimidoyl)-4-(2-oxa-6-azaspiro[3.4]octan-6-yl)benzenesulfonamide
CID 121414163

Frequently Asked Questions

What is the IUPAC name of N-(4-ethylphenyl)-4-[(3-hydroxycyclobutyl)methylamino]-N-(2-methylpropyl)-3-(methylsulfonimidoyl)benzenesulfonamide?
The IUPAC name of N-(4-ethylphenyl)-4-[(3-hydroxycyclobutyl)methylamino]-N-(2-methylpropyl)-3-(methylsulfonimidoyl)benzenesulfonamide (CID 121414065) is N-(4-ethylphenyl)-4-[(3-hydroxycyclobutyl)methylamino]-N-(2-methylpropyl)-3-(methylsulfonimidoyl)benzenesulfonamide.
What is the SMILES notation for N-(4-ethylphenyl)-4-[(3-hydroxycyclobutyl)methylamino]-N-(2-methylpropyl)-3-(methylsulfonimidoyl)benzenesulfonamide?
The canonical SMILES for N-(4-ethylphenyl)-4-[(3-hydroxycyclobutyl)methylamino]-N-(2-methylpropyl)-3-(methylsulfonimidoyl)benzenesulfonamide is [H]N=S(C)(=O)c1cc(S(=O)(=O)N(CC(C)C)c2ccc(CC)cc2)ccc1NCC1CC(O)C1.
What is the InChIKey of N-(4-ethylphenyl)-4-[(3-hydroxycyclobutyl)methylamino]-N-(2-methylpropyl)-3-(methylsulfonimidoyl)benzenesulfonamide?
The InChIKey is VOINJTNXBDANMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H35N3O4S2/c1-5-18-6-8-20(9-7-18)27(16-17(2)3)33(30,31)22-10-11-23(24(14-22)32(4,25)29)26-15-19-12-21(28)13-19/h6-11,14,17,19,21,25-26,28H,5,12-13,15-16H2,1-4H3.
What are the key properties of N-(4-ethylphenyl)-4-[(3-hydroxycyclobutyl)methylamino]-N-(2-methylpropyl)-3-(methylsulfonimidoyl)benzenesulfonamide?
N-(4-ethylphenyl)-4-[(3-hydroxycyclobutyl)methylamino]-N-(2-methylpropyl)-3-(methylsulfonimidoyl)benzenesulfonamide has a molecular weight of 493.70 g/mol, XLogP of 4.32, 10 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-ethylphenyl)-4-[(3-hydroxycyclobutyl)methylamino]-N-(2-methylpropyl)-3-(methylsulfonimidoyl)benzenesulfonamide is sourced from PubChem (CID 121414065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).