4-[(1,1-dioxothiolan-3-yl)amino]-N-(4-ethylphenyl)-N-(2-methylpropyl)-3-(methylsulfonimidoyl)benzenesulfonamide

C23H33N3O5S3 — CID 121429357

IUPAC4-[(1,1-dioxothiolan-3-yl)amino]-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)ccc1NC1CCS(=O)(=O)C1
InChIInChI=1S/C23H33N3O5S3/c1-5-18-6-8-20(9-7-18)26(15-17(2)3)34(30,31)21-10-11-22(23(14-21)32(4,24)27)25-19-12-13-33(28,29)16-19/h6-11,14,17,19,24-25H,5,12-13,15-16H2,1-4H3
InChIKeySWWMQTMGJNPLNP-UHFFFAOYSA-N
MW527.73 g/mol
LogP3.73
Rot. Bonds9

About 4-[(1,1-dioxothiolan-3-yl)amino]-N-(4-ethylphenyl)-N-(2-methylpropyl)-3-(methylsulfonimidoyl)benzenesulfonamide

4-[(1,1-dioxothiolan-3-yl)amino]-N-(4-ethylphenyl)-N-(2-methylpropyl)-3-(methylsulfonimidoyl)benzenesulfonamide (PubChem CID 121429357) has the molecular formula C23H33N3O5S3 and a molecular weight of 527.73 g/mol. Its IUPAC name is 4-[(1,1-dioxothiolan-3-yl)amino]-N-(4-ethylphenyl)-N-(2-methylpropyl)-3-(methylsulfonimidoyl)benzenesulfonamide.

Molecular Properties

Compound Name4-[(1,1-dioxothiolan-3-yl)amino]-N-(4-ethylphenyl)-N-(2-methylpropyl)-3-(methylsulfonimidoyl)benzenesulfonamide
PubChem CID121429357
Molecular FormulaC23H33N3O5S3
Molecular Weight527.73 g/mol
Exact Mass527.16
IUPAC Name4-[(1,1-dioxothiolan-3-yl)amino]-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)ccc1NC1CCS(=O)(=O)C1
InChIInChI=1S/C23H33N3O5S3/c1-5-18-6-8-20(9-7-18)26(15-17(2)3)34(30,31)21-10-11-22(23(14-21)32(4,24)27)25-19-12-13-33(28,29)16-19/h6-11,14,17,19,24-25H,5,12-13,15-16H2,1-4H3
InChIKeySWWMQTMGJNPLNP-UHFFFAOYSA-N
XLogP3.73
TPSA124.47 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500527.73
LogP ≤ 53.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

N-[4-[2-[2-[4-(methanesulfonamido)phenyl]sulfanylethyl-methylamino]ethyl]phenyl]methanesulfonamide
CID 14645106
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)-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-(1,1-dioxido-2,3-dihydro-3-thienyl)-N-(4-ethylphenyl)benzenesulfonamide
CID 2966927
4-[2-(4-Tert-butylphenyl)sulfonylethylamino]benzenesulfonamide
CID 44408887
Sodium 2-(benzylamino)-4-cyclohexylsulfonyl-5-sulfamoylbenzenesulfonate
CID 23701901
CB29 (derivative 6)
CID 51133895

Frequently Asked Questions

What is the IUPAC name of 4-[(1,1-dioxothiolan-3-yl)amino]-N-(4-ethylphenyl)-N-(2-methylpropyl)-3-(methylsulfonimidoyl)benzenesulfonamide?
The IUPAC name of 4-[(1,1-dioxothiolan-3-yl)amino]-N-(4-ethylphenyl)-N-(2-methylpropyl)-3-(methylsulfonimidoyl)benzenesulfonamide (CID 121429357) is 4-[(1,1-dioxothiolan-3-yl)amino]-N-(4-ethylphenyl)-N-(2-methylpropyl)-3-(methylsulfonimidoyl)benzenesulfonamide.
What is the SMILES notation for 4-[(1,1-dioxothiolan-3-yl)amino]-N-(4-ethylphenyl)-N-(2-methylpropyl)-3-(methylsulfonimidoyl)benzenesulfonamide?
The canonical SMILES for 4-[(1,1-dioxothiolan-3-yl)amino]-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)ccc1NC1CCS(=O)(=O)C1.
What is the InChIKey of 4-[(1,1-dioxothiolan-3-yl)amino]-N-(4-ethylphenyl)-N-(2-methylpropyl)-3-(methylsulfonimidoyl)benzenesulfonamide?
The InChIKey is SWWMQTMGJNPLNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H33N3O5S3/c1-5-18-6-8-20(9-7-18)26(15-17(2)3)34(30,31)21-10-11-22(23(14-21)32(4,24)27)25-19-12-13-33(28,29)16-19/h6-11,14,17,19,24-25H,5,12-13,15-16H2,1-4H3.
What are the key properties of 4-[(1,1-dioxothiolan-3-yl)amino]-N-(4-ethylphenyl)-N-(2-methylpropyl)-3-(methylsulfonimidoyl)benzenesulfonamide?
4-[(1,1-dioxothiolan-3-yl)amino]-N-(4-ethylphenyl)-N-(2-methylpropyl)-3-(methylsulfonimidoyl)benzenesulfonamide has a molecular weight of 527.73 g/mol, XLogP of 3.73, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1,1-dioxothiolan-3-yl)amino]-N-(4-ethylphenyl)-N-(2-methylpropyl)-3-(methylsulfonimidoyl)benzenesulfonamide is sourced from PubChem (CID 121429357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).