2-chloro-5-[(1,1-dioxo-1,4-thiazinan-4-yl)sulfonyl]-N-(4-methoxyphenyl)benzamide

C18H19ClN2O6S2 — CID 1217079

IUPAC2-chloro-5-[(1,1-dioxo-1,4-thiazinan-4-yl)sulfonyl]-N-(4-methoxyphenyl)benzamide
SMILESCOc1ccc(NC(=O)c2cc(S(=O)(=O)N3CCS(=O)(=O)CC3)ccc2Cl)cc1
InChIInChI=1S/C18H19ClN2O6S2/c1-27-14-4-2-13(3-5-14)20-18(22)16-12-15(6-7-17(16)19)29(25,26)21-8-10-28(23,24)11-9-21/h2-7,12H,8-11H2,1H3,(H,20,22)
InChIKeyPBBRCYKMOTVGQW-UHFFFAOYSA-N
MW458.95 g/mol
LogP2.02
Rot. Bonds5

About 2-chloro-5-[(1,1-dioxo-1,4-thiazinan-4-yl)sulfonyl]-N-(4-methoxyphenyl)benzamide

2-chloro-5-[(1,1-dioxo-1,4-thiazinan-4-yl)sulfonyl]-N-(4-methoxyphenyl)benzamide (PubChem CID 1217079) has the molecular formula C18H19ClN2O6S2 and a molecular weight of 458.95 g/mol. Its IUPAC name is 2-chloro-5-[(1,1-dioxo-1,4-thiazinan-4-yl)sulfonyl]-N-(4-methoxyphenyl)benzamide.

Molecular Properties

Compound Name2-chloro-5-[(1,1-dioxo-1,4-thiazinan-4-yl)sulfonyl]-N-(4-methoxyphenyl)benzamide
PubChem CID1217079
Molecular FormulaC18H19ClN2O6S2
Molecular Weight458.95 g/mol
Exact Mass458.04
IUPAC Name2-chloro-5-[(1,1-dioxo-1,4-thiazinan-4-yl)sulfonyl]-N-(4-methoxyphenyl)benzamide
SMILESCOc1ccc(NC(=O)c2cc(S(=O)(=O)N3CCS(=O)(=O)CC3)ccc2Cl)cc1
InChIInChI=1S/C18H19ClN2O6S2/c1-27-14-4-2-13(3-5-14)20-18(22)16-12-15(6-7-17(16)19)29(25,26)21-8-10-28(23,24)11-9-21/h2-7,12H,8-11H2,1H3,(H,20,22)
InChIKeyPBBRCYKMOTVGQW-UHFFFAOYSA-N
XLogP2.02
TPSA109.85 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.95
LogP ≤ 52.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 2-chloro-5-[(1,1-dioxo-1,4-thiazinan-4-yl)sulfonyl]-N-(4-methoxyphenyl)benzamide 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 2-chloro-5-[(1,1-dioxo-1,4-thiazinan-4-yl)sulfonyl]-N-(4-methoxyphenyl)benzamide?
The IUPAC name of 2-chloro-5-[(1,1-dioxo-1,4-thiazinan-4-yl)sulfonyl]-N-(4-methoxyphenyl)benzamide (CID 1217079) is 2-chloro-5-[(1,1-dioxo-1,4-thiazinan-4-yl)sulfonyl]-N-(4-methoxyphenyl)benzamide.
What is the SMILES notation for 2-chloro-5-[(1,1-dioxo-1,4-thiazinan-4-yl)sulfonyl]-N-(4-methoxyphenyl)benzamide?
The canonical SMILES for 2-chloro-5-[(1,1-dioxo-1,4-thiazinan-4-yl)sulfonyl]-N-(4-methoxyphenyl)benzamide is COc1ccc(NC(=O)c2cc(S(=O)(=O)N3CCS(=O)(=O)CC3)ccc2Cl)cc1.
What is the InChIKey of 2-chloro-5-[(1,1-dioxo-1,4-thiazinan-4-yl)sulfonyl]-N-(4-methoxyphenyl)benzamide?
The InChIKey is PBBRCYKMOTVGQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19ClN2O6S2/c1-27-14-4-2-13(3-5-14)20-18(22)16-12-15(6-7-17(16)19)29(25,26)21-8-10-28(23,24)11-9-21/h2-7,12H,8-11H2,1H3,(H,20,22).
What are the key properties of 2-chloro-5-[(1,1-dioxo-1,4-thiazinan-4-yl)sulfonyl]-N-(4-methoxyphenyl)benzamide?
2-chloro-5-[(1,1-dioxo-1,4-thiazinan-4-yl)sulfonyl]-N-(4-methoxyphenyl)benzamide has a molecular weight of 458.95 g/mol, XLogP of 2.02, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-5-[(1,1-dioxo-1,4-thiazinan-4-yl)sulfonyl]-N-(4-methoxyphenyl)benzamide is sourced from PubChem (CID 1217079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).