4-(1,1-dioxothiazinan-2-yl)-N-[(2S)-2-methoxy-2-(5-methylthiophen-2-yl)ethyl]benzenesulfonamide

C18H24N2O5S3 — CID 97417542

IUPAC4-(1,1-dioxothiazinan-2-yl)-N-[(2S)-2-methoxy-2-(5-methylthiophen-2-yl)ethyl]benzenesulfonamide
SMILESCO[C@@H](CNS(=O)(=O)c1ccc(N2CCCCS2(=O)=O)cc1)c1ccc(C)s1
InChIInChI=1S/C18H24N2O5S3/c1-14-5-10-18(26-14)17(25-2)13-19-28(23,24)16-8-6-15(7-9-16)20-11-3-4-12-27(20,21)22/h5-10,17,19H,3-4,11-13H2,1-2H3/t17-/m0/s1
InChIKeyZFODNLYXBGTHMM-KRWDZBQOSA-N
MW444.60 g/mol
LogP2.65
Rot. Bonds7

About 4-(1,1-dioxothiazinan-2-yl)-N-[(2S)-2-methoxy-2-(5-methylthiophen-2-yl)ethyl]benzenesulfonamide

4-(1,1-dioxothiazinan-2-yl)-N-[(2S)-2-methoxy-2-(5-methylthiophen-2-yl)ethyl]benzenesulfonamide (PubChem CID 97417542) 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-[(2S)-2-methoxy-2-(5-methylthiophen-2-yl)ethyl]benzenesulfonamide.

Molecular Properties

Compound Name4-(1,1-dioxothiazinan-2-yl)-N-[(2S)-2-methoxy-2-(5-methylthiophen-2-yl)ethyl]benzenesulfonamide
PubChem CID97417542
Molecular FormulaC18H24N2O5S3
Molecular Weight444.60 g/mol
Exact Mass444.08
IUPAC Name4-(1,1-dioxothiazinan-2-yl)-N-[(2S)-2-methoxy-2-(5-methylthiophen-2-yl)ethyl]benzenesulfonamide
SMILESCO[C@@H](CNS(=O)(=O)c1ccc(N2CCCCS2(=O)=O)cc1)c1ccc(C)s1
InChIInChI=1S/C18H24N2O5S3/c1-14-5-10-18(26-14)17(25-2)13-19-28(23,24)16-8-6-15(7-9-16)20-11-3-4-12-27(20,21)22/h5-10,17,19H,3-4,11-13H2,1-2H3/t17-/m0/s1
InChIKeyZFODNLYXBGTHMM-KRWDZBQOSA-N
XLogP2.65
TPSA92.78 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.60
LogP ≤ 52.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

4-chloro-N-[2-methoxy-2-(5-methylthiophen-2-yl)ethyl]benzenesulfonamide
CID 90598480
4-(1,1-dioxothiazinan-2-yl)-N-(2-methoxyethyl)benzenesulfonamide
CID 7517083
methyl 4-[[2-methoxy-2-(5-methylthiophen-2-yl)ethyl]sulfamoyl]benzoate
CID 71810408
4-acetyl-N-[2-methoxy-2-(5-methylthiophen-2-yl)ethyl]benzenesulfonamide
CID 90598487
4-(1,1-dioxothiazinan-2-yl)-N-[2-hydroxy-2-(4-methylsulfanylphenyl)ethyl]benzenesulfonamide
CID 90581986
3-chloro-4-methoxy-N-[(2S)-2-methoxy-2-(5-methylthiophen-2-yl)ethyl]benzenesulfonamide
CID 97417524
N-[(2S)-2-methoxy-2-(5-methylthiophen-2-yl)ethyl]-2,3-dihydro-1-benzofuran-5-sulfonamide
CID 97417544
N-[2-methoxy-2-(5-methylthiophen-2-yl)ethyl]-11-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-triene-6-sulfonamide
CID 71810410
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-phenylbenzenesulfonamide
CID 7517150
N-[(2S)-2-(5-chlorothiophen-2-yl)-2-methoxyethyl]-4-(2,5-dioxopyrrolidin-1-yl)benzenesulfonamide
CID 100730087

Frequently Asked Questions

What is the IUPAC name of 4-(1,1-dioxothiazinan-2-yl)-N-[(2S)-2-methoxy-2-(5-methylthiophen-2-yl)ethyl]benzenesulfonamide?
The IUPAC name of 4-(1,1-dioxothiazinan-2-yl)-N-[(2S)-2-methoxy-2-(5-methylthiophen-2-yl)ethyl]benzenesulfonamide (CID 97417542) is 4-(1,1-dioxothiazinan-2-yl)-N-[(2S)-2-methoxy-2-(5-methylthiophen-2-yl)ethyl]benzenesulfonamide.
What is the SMILES notation for 4-(1,1-dioxothiazinan-2-yl)-N-[(2S)-2-methoxy-2-(5-methylthiophen-2-yl)ethyl]benzenesulfonamide?
The canonical SMILES for 4-(1,1-dioxothiazinan-2-yl)-N-[(2S)-2-methoxy-2-(5-methylthiophen-2-yl)ethyl]benzenesulfonamide is CO[C@@H](CNS(=O)(=O)c1ccc(N2CCCCS2(=O)=O)cc1)c1ccc(C)s1.
What is the InChIKey of 4-(1,1-dioxothiazinan-2-yl)-N-[(2S)-2-methoxy-2-(5-methylthiophen-2-yl)ethyl]benzenesulfonamide?
The InChIKey is ZFODNLYXBGTHMM-KRWDZBQOSA-N. The full InChI is InChI=1S/C18H24N2O5S3/c1-14-5-10-18(26-14)17(25-2)13-19-28(23,24)16-8-6-15(7-9-16)20-11-3-4-12-27(20,21)22/h5-10,17,19H,3-4,11-13H2,1-2H3/t17-/m0/s1.
What are the key properties of 4-(1,1-dioxothiazinan-2-yl)-N-[(2S)-2-methoxy-2-(5-methylthiophen-2-yl)ethyl]benzenesulfonamide?
4-(1,1-dioxothiazinan-2-yl)-N-[(2S)-2-methoxy-2-(5-methylthiophen-2-yl)ethyl]benzenesulfonamide has a molecular weight of 444.60 g/mol, XLogP of 2.65, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1,1-dioxothiazinan-2-yl)-N-[(2S)-2-methoxy-2-(5-methylthiophen-2-yl)ethyl]benzenesulfonamide is sourced from PubChem (CID 97417542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).