4-(1,1-dioxothiazinan-2-yl)-N-[2-hydroxy-2-(4-methylsulfanylphenyl)ethyl]benzenesulfonamide

C19H24N2O5S3 — CID 90581986

IUPAC4-(1,1-dioxothiazinan-2-yl)-N-[2-hydroxy-2-(4-methylsulfanylphenyl)ethyl]benzenesulfonamide
SMILESCSc1ccc(C(O)CNS(=O)(=O)c2ccc(N3CCCCS3(=O)=O)cc2)cc1
InChIInChI=1S/C19H24N2O5S3/c1-27-17-8-4-15(5-9-17)19(22)14-20-29(25,26)18-10-6-16(7-11-18)21-12-2-3-13-28(21,23)24/h4-11,19-20,22H,2-3,12-14H2,1H3
InChIKeyVZMPRUJEDJISOB-UHFFFAOYSA-N
MW456.61 g/mol
LogP2.35
Rot. Bonds7

About 4-(1,1-dioxothiazinan-2-yl)-N-[2-hydroxy-2-(4-methylsulfanylphenyl)ethyl]benzenesulfonamide

4-(1,1-dioxothiazinan-2-yl)-N-[2-hydroxy-2-(4-methylsulfanylphenyl)ethyl]benzenesulfonamide (PubChem CID 90581986) has the molecular formula C19H24N2O5S3 and a molecular weight of 456.61 g/mol. Its IUPAC name is 4-(1,1-dioxothiazinan-2-yl)-N-[2-hydroxy-2-(4-methylsulfanylphenyl)ethyl]benzenesulfonamide.

Molecular Properties

Compound Name4-(1,1-dioxothiazinan-2-yl)-N-[2-hydroxy-2-(4-methylsulfanylphenyl)ethyl]benzenesulfonamide
PubChem CID90581986
Molecular FormulaC19H24N2O5S3
Molecular Weight456.61 g/mol
Exact Mass456.08
IUPAC Name4-(1,1-dioxothiazinan-2-yl)-N-[2-hydroxy-2-(4-methylsulfanylphenyl)ethyl]benzenesulfonamide
SMILESCSc1ccc(C(O)CNS(=O)(=O)c2ccc(N3CCCCS3(=O)=O)cc2)cc1
InChIInChI=1S/C19H24N2O5S3/c1-27-17-8-4-15(5-9-17)19(22)14-20-29(25,26)18-10-6-16(7-11-18)21-12-2-3-13-28(21,23)24/h4-11,19-20,22H,2-3,12-14H2,1H3
InChIKeyVZMPRUJEDJISOB-UHFFFAOYSA-N
XLogP2.35
TPSA103.78 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.61
LogP ≤ 52.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

4-(1,1-dioxothiazinan-2-yl)-N-(2-methylsulfanylphenyl)benzenesulfonamide
CID 7517119
N-[2-hydroxy-2-(4-methylsulfanylphenyl)ethyl]-4-(trifluoromethyl)benzenesulfonamide
CID 90581968
4-(1,1-dioxothiazinan-2-yl)-N-(2-methoxyethyl)benzenesulfonamide
CID 7517083
N-[2-hydroxy-2-(4-methylsulfanylphenyl)ethyl]-3,4-dimethylbenzenesulfonamide
CID 90581913
N-[(2R)-2-hydroxy-2-(4-methylsulfanylphenyl)ethyl]-1-methylpyrazole-4-sulfonamide
CID 97416987
4-(1,1-dioxothiazinan-2-yl)-N-[(2S)-2-methoxy-2-(5-methylthiophen-2-yl)ethyl]benzenesulfonamide
CID 97417542
4-(1,1-dioxothiazinan-2-yl)-N-(2-morpholin-4-yl-2-thiophen-3-ylethyl)benzenesulfonamide
CID 71796504
4-(1,1-dioxothiazinan-2-yl)-N-(4-ethylphenyl)benzenesulfonamide
CID 7517145
4-(1,1-dioxothiazinan-2-yl)-N-[[1-(4-fluorophenyl)cyclopropyl]methyl]benzenesulfonamide
CID 71796586
4-(1,1-dioxothiazinan-2-yl)-N-(oxolan-2-ylmethyl)benzenesulfonamide
CID 50797591
N-[2-hydroxy-2-(4-methylsulfanylphenyl)ethyl]-2-nitrobenzenesulfonamide
CID 90581942
N-[(2R)-2-hydroxy-2-(4-methylsulfanylphenyl)ethyl]-4-pyrrolidin-1-ylsulfonylbenzamide
CID 97416896

Frequently Asked Questions

What is the IUPAC name of 4-(1,1-dioxothiazinan-2-yl)-N-[2-hydroxy-2-(4-methylsulfanylphenyl)ethyl]benzenesulfonamide?
The IUPAC name of 4-(1,1-dioxothiazinan-2-yl)-N-[2-hydroxy-2-(4-methylsulfanylphenyl)ethyl]benzenesulfonamide (CID 90581986) is 4-(1,1-dioxothiazinan-2-yl)-N-[2-hydroxy-2-(4-methylsulfanylphenyl)ethyl]benzenesulfonamide.
What is the SMILES notation for 4-(1,1-dioxothiazinan-2-yl)-N-[2-hydroxy-2-(4-methylsulfanylphenyl)ethyl]benzenesulfonamide?
The canonical SMILES for 4-(1,1-dioxothiazinan-2-yl)-N-[2-hydroxy-2-(4-methylsulfanylphenyl)ethyl]benzenesulfonamide is CSc1ccc(C(O)CNS(=O)(=O)c2ccc(N3CCCCS3(=O)=O)cc2)cc1.
What is the InChIKey of 4-(1,1-dioxothiazinan-2-yl)-N-[2-hydroxy-2-(4-methylsulfanylphenyl)ethyl]benzenesulfonamide?
The InChIKey is VZMPRUJEDJISOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24N2O5S3/c1-27-17-8-4-15(5-9-17)19(22)14-20-29(25,26)18-10-6-16(7-11-18)21-12-2-3-13-28(21,23)24/h4-11,19-20,22H,2-3,12-14H2,1H3.
What are the key properties of 4-(1,1-dioxothiazinan-2-yl)-N-[2-hydroxy-2-(4-methylsulfanylphenyl)ethyl]benzenesulfonamide?
4-(1,1-dioxothiazinan-2-yl)-N-[2-hydroxy-2-(4-methylsulfanylphenyl)ethyl]benzenesulfonamide has a molecular weight of 456.61 g/mol, XLogP of 2.35, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1,1-dioxothiazinan-2-yl)-N-[2-hydroxy-2-(4-methylsulfanylphenyl)ethyl]benzenesulfonamide is sourced from PubChem (CID 90581986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).