N-methyl-N-[2-oxo-2-[2-(2-propan-2-ylphenyl)imino-1,3-thiazinan-3-yl]ethyl]thiophene-2-sulfonamide

C20H25N3O3S3 — CID 16560719

IUPACN-methyl-N-[2-oxo-2-[2-(2-propan-2-ylphenyl)imino-1,3-thiazinan-3-yl]ethyl]thiophene-2-sulfonamide
SMILESCC(C)c1ccccc1/N=C1\SCCCN1C(=O)CN(C)S(=O)(=O)c1cccs1
InChIInChI=1S/C20H25N3O3S3/c1-15(2)16-8-4-5-9-17(16)21-20-23(11-7-13-28-20)18(24)14-22(3)29(25,26)19-10-6-12-27-19/h4-6,8-10,12,15H,7,11,13-14H2,1-3H3/b21-20-
InChIKeySVRACJNAEPOIHR-MRCUWXFGSA-N
MW451.64 g/mol
LogP4.15
Rot. Bonds6

About N-methyl-N-[2-oxo-2-[2-(2-propan-2-ylphenyl)imino-1,3-thiazinan-3-yl]ethyl]thiophene-2-sulfonamide

N-methyl-N-[2-oxo-2-[2-(2-propan-2-ylphenyl)imino-1,3-thiazinan-3-yl]ethyl]thiophene-2-sulfonamide (PubChem CID 16560719) has the molecular formula C20H25N3O3S3 and a molecular weight of 451.64 g/mol. Its IUPAC name is N-methyl-N-[2-oxo-2-[2-(2-propan-2-ylphenyl)imino-1,3-thiazinan-3-yl]ethyl]thiophene-2-sulfonamide.

Molecular Properties

Compound NameN-methyl-N-[2-oxo-2-[2-(2-propan-2-ylphenyl)imino-1,3-thiazinan-3-yl]ethyl]thiophene-2-sulfonamide
PubChem CID16560719
Molecular FormulaC20H25N3O3S3
Molecular Weight451.64 g/mol
Exact Mass451.11
IUPAC NameN-methyl-N-[2-oxo-2-[2-(2-propan-2-ylphenyl)imino-1,3-thiazinan-3-yl]ethyl]thiophene-2-sulfonamide
SMILESCC(C)c1ccccc1/N=C1\SCCCN1C(=O)CN(C)S(=O)(=O)c1cccs1
InChIInChI=1S/C20H25N3O3S3/c1-15(2)16-8-4-5-9-17(16)21-20-23(11-7-13-28-20)18(24)14-22(3)29(25,26)19-10-6-12-27-19/h4-6,8-10,12,15H,7,11,13-14H2,1-3H3/b21-20-
InChIKeySVRACJNAEPOIHR-MRCUWXFGSA-N
XLogP4.15
TPSA70.05 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.64
LogP ≤ 54.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-methyl-N-[2-oxo-2-[2-(2-propan-2-ylphenyl)imino-1,3-thiazinan-3-yl]ethyl]thiophene-2-sulfonamide?
The IUPAC name of N-methyl-N-[2-oxo-2-[2-(2-propan-2-ylphenyl)imino-1,3-thiazinan-3-yl]ethyl]thiophene-2-sulfonamide (CID 16560719) is N-methyl-N-[2-oxo-2-[2-(2-propan-2-ylphenyl)imino-1,3-thiazinan-3-yl]ethyl]thiophene-2-sulfonamide.
What is the SMILES notation for N-methyl-N-[2-oxo-2-[2-(2-propan-2-ylphenyl)imino-1,3-thiazinan-3-yl]ethyl]thiophene-2-sulfonamide?
The canonical SMILES for N-methyl-N-[2-oxo-2-[2-(2-propan-2-ylphenyl)imino-1,3-thiazinan-3-yl]ethyl]thiophene-2-sulfonamide is CC(C)c1ccccc1/N=C1\SCCCN1C(=O)CN(C)S(=O)(=O)c1cccs1.
What is the InChIKey of N-methyl-N-[2-oxo-2-[2-(2-propan-2-ylphenyl)imino-1,3-thiazinan-3-yl]ethyl]thiophene-2-sulfonamide?
The InChIKey is SVRACJNAEPOIHR-MRCUWXFGSA-N. The full InChI is InChI=1S/C20H25N3O3S3/c1-15(2)16-8-4-5-9-17(16)21-20-23(11-7-13-28-20)18(24)14-22(3)29(25,26)19-10-6-12-27-19/h4-6,8-10,12,15H,7,11,13-14H2,1-3H3/b21-20-.
What are the key properties of N-methyl-N-[2-oxo-2-[2-(2-propan-2-ylphenyl)imino-1,3-thiazinan-3-yl]ethyl]thiophene-2-sulfonamide?
N-methyl-N-[2-oxo-2-[2-(2-propan-2-ylphenyl)imino-1,3-thiazinan-3-yl]ethyl]thiophene-2-sulfonamide has a molecular weight of 451.64 g/mol, XLogP of 4.15, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-N-[2-oxo-2-[2-(2-propan-2-ylphenyl)imino-1,3-thiazinan-3-yl]ethyl]thiophene-2-sulfonamide is sourced from PubChem (CID 16560719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).