4-(1,1-dioxothiazinan-2-yl)-2,5-dimethyl-N-[(4-sulfamoylphenyl)methyl]benzenesulfonamide

C19H25N3O6S3 — CID 39776143

IUPAC4-(1,1-dioxothiazinan-2-yl)-2,5-dimethyl-N-[(4-sulfamoylphenyl)methyl]benzenesulfonamide
SMILESCc1cc(S(=O)(=O)NCc2ccc(S(N)(=O)=O)cc2)c(C)cc1N1CCCCS1(=O)=O
InChIInChI=1S/C19H25N3O6S3/c1-14-12-19(15(2)11-18(14)22-9-3-4-10-29(22,23)24)31(27,28)21-13-16-5-7-17(8-6-16)30(20,25)26/h5-8,11-12,21H,3-4,9-10,13H2,1-2H3,(H2,20,25,26)
InChIKeyKGTLBUGWTBRKSL-UHFFFAOYSA-N
MW487.63 g/mol
LogP1.36
Rot. Bonds6

About 4-(1,1-dioxothiazinan-2-yl)-2,5-dimethyl-N-[(4-sulfamoylphenyl)methyl]benzenesulfonamide

4-(1,1-dioxothiazinan-2-yl)-2,5-dimethyl-N-[(4-sulfamoylphenyl)methyl]benzenesulfonamide (PubChem CID 39776143) has the molecular formula C19H25N3O6S3 and a molecular weight of 487.63 g/mol. Its IUPAC name is 4-(1,1-dioxothiazinan-2-yl)-2,5-dimethyl-N-[(4-sulfamoylphenyl)methyl]benzenesulfonamide.

Molecular Properties

Compound Name4-(1,1-dioxothiazinan-2-yl)-2,5-dimethyl-N-[(4-sulfamoylphenyl)methyl]benzenesulfonamide
PubChem CID39776143
Molecular FormulaC19H25N3O6S3
Molecular Weight487.63 g/mol
Exact Mass487.09
IUPAC Name4-(1,1-dioxothiazinan-2-yl)-2,5-dimethyl-N-[(4-sulfamoylphenyl)methyl]benzenesulfonamide
SMILESCc1cc(S(=O)(=O)NCc2ccc(S(N)(=O)=O)cc2)c(C)cc1N1CCCCS1(=O)=O
InChIInChI=1S/C19H25N3O6S3/c1-14-12-19(15(2)11-18(14)22-9-3-4-10-29(22,23)24)31(27,28)21-13-16-5-7-17(8-6-16)30(20,25)26/h5-8,11-12,21H,3-4,9-10,13H2,1-2H3,(H2,20,25,26)
InChIKeyKGTLBUGWTBRKSL-UHFFFAOYSA-N
XLogP1.36
TPSA143.71 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.63
LogP ≤ 51.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 4-(1,1-dioxothiazinan-2-yl)-2,5-dimethyl-N-[(4-sulfamoylphenyl)methyl]benzenesulfonamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-(1,1-dioxothiazinan-2-yl)-2,5-dimethyl-N-[(4-sulfamoylphenyl)methyl]benzenesulfonamide?
The IUPAC name of 4-(1,1-dioxothiazinan-2-yl)-2,5-dimethyl-N-[(4-sulfamoylphenyl)methyl]benzenesulfonamide (CID 39776143) is 4-(1,1-dioxothiazinan-2-yl)-2,5-dimethyl-N-[(4-sulfamoylphenyl)methyl]benzenesulfonamide.
What is the SMILES notation for 4-(1,1-dioxothiazinan-2-yl)-2,5-dimethyl-N-[(4-sulfamoylphenyl)methyl]benzenesulfonamide?
The canonical SMILES for 4-(1,1-dioxothiazinan-2-yl)-2,5-dimethyl-N-[(4-sulfamoylphenyl)methyl]benzenesulfonamide is Cc1cc(S(=O)(=O)NCc2ccc(S(N)(=O)=O)cc2)c(C)cc1N1CCCCS1(=O)=O.
What is the InChIKey of 4-(1,1-dioxothiazinan-2-yl)-2,5-dimethyl-N-[(4-sulfamoylphenyl)methyl]benzenesulfonamide?
The InChIKey is KGTLBUGWTBRKSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25N3O6S3/c1-14-12-19(15(2)11-18(14)22-9-3-4-10-29(22,23)24)31(27,28)21-13-16-5-7-17(8-6-16)30(20,25)26/h5-8,11-12,21H,3-4,9-10,13H2,1-2H3,(H2,20,25,26).
What are the key properties of 4-(1,1-dioxothiazinan-2-yl)-2,5-dimethyl-N-[(4-sulfamoylphenyl)methyl]benzenesulfonamide?
4-(1,1-dioxothiazinan-2-yl)-2,5-dimethyl-N-[(4-sulfamoylphenyl)methyl]benzenesulfonamide has a molecular weight of 487.63 g/mol, XLogP of 1.36, 6 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)-2,5-dimethyl-N-[(4-sulfamoylphenyl)methyl]benzenesulfonamide is sourced from PubChem (CID 39776143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).