4-(1,1-dioxothiazinan-2-yl)-N-(2-methoxyethyl)-N-(thiophen-3-ylmethyl)benzenesulfonamide

C18H24N2O5S3 — CID 71796687

IUPAC4-(1,1-dioxothiazinan-2-yl)-N-(2-methoxyethyl)-N-(thiophen-3-ylmethyl)benzenesulfonamide
SMILESCOCCN(Cc1ccsc1)S(=O)(=O)c1ccc(N2CCCCS2(=O)=O)cc1
InChIInChI=1S/C18H24N2O5S3/c1-25-11-10-19(14-16-8-12-26-15-16)28(23,24)18-6-4-17(5-7-18)20-9-2-3-13-27(20,21)22/h4-8,12,15H,2-3,9-11,13-14H2,1H3
InChIKeyNAXQAVAAQFWSRS-UHFFFAOYSA-N
MW444.60 g/mol
LogP2.52
Rot. Bonds8

About 4-(1,1-dioxothiazinan-2-yl)-N-(2-methoxyethyl)-N-(thiophen-3-ylmethyl)benzenesulfonamide

4-(1,1-dioxothiazinan-2-yl)-N-(2-methoxyethyl)-N-(thiophen-3-ylmethyl)benzenesulfonamide (PubChem CID 71796687) has the molecular formula C18H24N2O5S3 and a molecular weight of 444.60 g/mol. Its IUPAC name is 4-(1,1-dioxothiazinan-2-yl)-N-(2-methoxyethyl)-N-(thiophen-3-ylmethyl)benzenesulfonamide.

Molecular Properties

Compound Name4-(1,1-dioxothiazinan-2-yl)-N-(2-methoxyethyl)-N-(thiophen-3-ylmethyl)benzenesulfonamide
PubChem CID71796687
Molecular FormulaC18H24N2O5S3
Molecular Weight444.60 g/mol
Exact Mass444.08
IUPAC Name4-(1,1-dioxothiazinan-2-yl)-N-(2-methoxyethyl)-N-(thiophen-3-ylmethyl)benzenesulfonamide
SMILESCOCCN(Cc1ccsc1)S(=O)(=O)c1ccc(N2CCCCS2(=O)=O)cc1
InChIInChI=1S/C18H24N2O5S3/c1-25-11-10-19(14-16-8-12-26-15-16)28(23,24)18-6-4-17(5-7-18)20-9-2-3-13-27(20,21)22/h4-8,12,15H,2-3,9-11,13-14H2,1H3
InChIKeyNAXQAVAAQFWSRS-UHFFFAOYSA-N
XLogP2.52
TPSA83.99 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.60
LogP ≤ 52.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-(1,1-dioxothiazinan-2-yl)-N-(2-methoxyethyl)-N-(thiophen-3-ylmethyl)benzenesulfonamide?
The IUPAC name of 4-(1,1-dioxothiazinan-2-yl)-N-(2-methoxyethyl)-N-(thiophen-3-ylmethyl)benzenesulfonamide (CID 71796687) is 4-(1,1-dioxothiazinan-2-yl)-N-(2-methoxyethyl)-N-(thiophen-3-ylmethyl)benzenesulfonamide.
What is the SMILES notation for 4-(1,1-dioxothiazinan-2-yl)-N-(2-methoxyethyl)-N-(thiophen-3-ylmethyl)benzenesulfonamide?
The canonical SMILES for 4-(1,1-dioxothiazinan-2-yl)-N-(2-methoxyethyl)-N-(thiophen-3-ylmethyl)benzenesulfonamide is COCCN(Cc1ccsc1)S(=O)(=O)c1ccc(N2CCCCS2(=O)=O)cc1.
What is the InChIKey of 4-(1,1-dioxothiazinan-2-yl)-N-(2-methoxyethyl)-N-(thiophen-3-ylmethyl)benzenesulfonamide?
The InChIKey is NAXQAVAAQFWSRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24N2O5S3/c1-25-11-10-19(14-16-8-12-26-15-16)28(23,24)18-6-4-17(5-7-18)20-9-2-3-13-27(20,21)22/h4-8,12,15H,2-3,9-11,13-14H2,1H3.
What are the key properties of 4-(1,1-dioxothiazinan-2-yl)-N-(2-methoxyethyl)-N-(thiophen-3-ylmethyl)benzenesulfonamide?
4-(1,1-dioxothiazinan-2-yl)-N-(2-methoxyethyl)-N-(thiophen-3-ylmethyl)benzenesulfonamide has a molecular weight of 444.60 g/mol, XLogP of 2.52, 8 rotatable bonds, 0 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-methoxyethyl)-N-(thiophen-3-ylmethyl)benzenesulfonamide is sourced from PubChem (CID 71796687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).