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

C23H33N3O3S3 — CID 121429371

IUPACN-(4-ethylphenyl)-N-(2-methylpropyl)-3-(methylsulfonimidoyl)-4-(thietan-3-ylmethylamino)benzenesulfonamide
SMILES[H]N=S(C)(=O)c1cc(S(=O)(=O)N(CC(C)C)c2ccc(CC)cc2)ccc1NCC1CSC1
InChIInChI=1S/C23H33N3O3S3/c1-5-18-6-8-20(9-7-18)26(14-17(2)3)32(28,29)21-10-11-22(23(12-21)31(4,24)27)25-13-19-15-30-16-19/h6-12,17,19,24-25H,5,13-16H2,1-4H3
InChIKeyGLGJUWQCOSKLQJ-UHFFFAOYSA-N
MW495.74 g/mol
LogP4.91
Rot. Bonds10

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

N-(4-ethylphenyl)-N-(2-methylpropyl)-3-(methylsulfonimidoyl)-4-(thietan-3-ylmethylamino)benzenesulfonamide (PubChem CID 121429371) has the molecular formula C23H33N3O3S3 and a molecular weight of 495.74 g/mol. Its IUPAC name is N-(4-ethylphenyl)-N-(2-methylpropyl)-3-(methylsulfonimidoyl)-4-(thietan-3-ylmethylamino)benzenesulfonamide.

Molecular Properties

Compound NameN-(4-ethylphenyl)-N-(2-methylpropyl)-3-(methylsulfonimidoyl)-4-(thietan-3-ylmethylamino)benzenesulfonamide
PubChem CID121429371
Molecular FormulaC23H33N3O3S3
Molecular Weight495.74 g/mol
Exact Mass495.17
IUPAC NameN-(4-ethylphenyl)-N-(2-methylpropyl)-3-(methylsulfonimidoyl)-4-(thietan-3-ylmethylamino)benzenesulfonamide
SMILES[H]N=S(C)(=O)c1cc(S(=O)(=O)N(CC(C)C)c2ccc(CC)cc2)ccc1NCC1CSC1
InChIInChI=1S/C23H33N3O3S3/c1-5-18-6-8-20(9-7-18)26(14-17(2)3)32(28,29)21-10-11-22(23(12-21)31(4,24)27)25-13-19-15-30-16-19/h6-12,17,19,24-25H,5,13-16H2,1-4H3
InChIKeyGLGJUWQCOSKLQJ-UHFFFAOYSA-N
XLogP4.91
TPSA90.33 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.74
LogP ≤ 54.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-(4-ethylphenyl)-N-(2-methylpropyl)-3-(methylsulfonimidoyl)-4-(thietan-3-ylmethylamino)benzenesulfonamide?
The IUPAC name of N-(4-ethylphenyl)-N-(2-methylpropyl)-3-(methylsulfonimidoyl)-4-(thietan-3-ylmethylamino)benzenesulfonamide (CID 121429371) is N-(4-ethylphenyl)-N-(2-methylpropyl)-3-(methylsulfonimidoyl)-4-(thietan-3-ylmethylamino)benzenesulfonamide.
What is the SMILES notation for N-(4-ethylphenyl)-N-(2-methylpropyl)-3-(methylsulfonimidoyl)-4-(thietan-3-ylmethylamino)benzenesulfonamide?
The canonical SMILES for N-(4-ethylphenyl)-N-(2-methylpropyl)-3-(methylsulfonimidoyl)-4-(thietan-3-ylmethylamino)benzenesulfonamide is [H]N=S(C)(=O)c1cc(S(=O)(=O)N(CC(C)C)c2ccc(CC)cc2)ccc1NCC1CSC1.
What is the InChIKey of N-(4-ethylphenyl)-N-(2-methylpropyl)-3-(methylsulfonimidoyl)-4-(thietan-3-ylmethylamino)benzenesulfonamide?
The InChIKey is GLGJUWQCOSKLQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H33N3O3S3/c1-5-18-6-8-20(9-7-18)26(14-17(2)3)32(28,29)21-10-11-22(23(12-21)31(4,24)27)25-13-19-15-30-16-19/h6-12,17,19,24-25H,5,13-16H2,1-4H3.
What are the key properties of N-(4-ethylphenyl)-N-(2-methylpropyl)-3-(methylsulfonimidoyl)-4-(thietan-3-ylmethylamino)benzenesulfonamide?
N-(4-ethylphenyl)-N-(2-methylpropyl)-3-(methylsulfonimidoyl)-4-(thietan-3-ylmethylamino)benzenesulfonamide has a molecular weight of 495.74 g/mol, XLogP of 4.91, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-ethylphenyl)-N-(2-methylpropyl)-3-(methylsulfonimidoyl)-4-(thietan-3-ylmethylamino)benzenesulfonamide is sourced from PubChem (CID 121429371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).