N-[2-[2-(3-chloro-4-methylphenyl)imino-1,3-thiazinan-3-yl]-2-oxoethyl]-N-methylthiophene-2-sulfonamide

C18H20ClN3O3S3 — CID 16560718

IUPACN-[2-[2-(3-chloro-4-methylphenyl)imino-1,3-thiazinan-3-yl]-2-oxoethyl]-N-methylthiophene-2-sulfonamide
SMILESCc1ccc(/N=C2\SCCCN2C(=O)CN(C)S(=O)(=O)c2cccs2)cc1Cl
InChIInChI=1S/C18H20ClN3O3S3/c1-13-6-7-14(11-15(13)19)20-18-22(8-4-10-27-18)16(23)12-21(2)28(24,25)17-5-3-9-26-17/h3,5-7,9,11H,4,8,10,12H2,1-2H3/b20-18-
InChIKeyBTCZTNKVVQSLDU-ZZEZOPTASA-N
MW458.03 g/mol
LogP3.98
Rot. Bonds5

About N-[2-[2-(3-chloro-4-methylphenyl)imino-1,3-thiazinan-3-yl]-2-oxoethyl]-N-methylthiophene-2-sulfonamide

N-[2-[2-(3-chloro-4-methylphenyl)imino-1,3-thiazinan-3-yl]-2-oxoethyl]-N-methylthiophene-2-sulfonamide (PubChem CID 16560718) has the molecular formula C18H20ClN3O3S3 and a molecular weight of 458.03 g/mol. Its IUPAC name is N-[2-[2-(3-chloro-4-methylphenyl)imino-1,3-thiazinan-3-yl]-2-oxoethyl]-N-methylthiophene-2-sulfonamide.

Molecular Properties

Compound NameN-[2-[2-(3-chloro-4-methylphenyl)imino-1,3-thiazinan-3-yl]-2-oxoethyl]-N-methylthiophene-2-sulfonamide
PubChem CID16560718
Molecular FormulaC18H20ClN3O3S3
Molecular Weight458.03 g/mol
Exact Mass457.04
IUPAC NameN-[2-[2-(3-chloro-4-methylphenyl)imino-1,3-thiazinan-3-yl]-2-oxoethyl]-N-methylthiophene-2-sulfonamide
SMILESCc1ccc(/N=C2\SCCCN2C(=O)CN(C)S(=O)(=O)c2cccs2)cc1Cl
InChIInChI=1S/C18H20ClN3O3S3/c1-13-6-7-14(11-15(13)19)20-18-22(8-4-10-27-18)16(23)12-21(2)28(24,25)17-5-3-9-26-17/h3,5-7,9,11H,4,8,10,12H2,1-2H3/b20-18-
InChIKeyBTCZTNKVVQSLDU-ZZEZOPTASA-N
XLogP3.98
TPSA70.05 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.03
LogP ≤ 53.98
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-[2-[2-(3-chloro-4-methylphenyl)imino-1,3-thiazinan-3-yl]-2-oxoethyl]-N-methylthiophene-2-sulfonamide?
The IUPAC name of N-[2-[2-(3-chloro-4-methylphenyl)imino-1,3-thiazinan-3-yl]-2-oxoethyl]-N-methylthiophene-2-sulfonamide (CID 16560718) is N-[2-[2-(3-chloro-4-methylphenyl)imino-1,3-thiazinan-3-yl]-2-oxoethyl]-N-methylthiophene-2-sulfonamide.
What is the SMILES notation for N-[2-[2-(3-chloro-4-methylphenyl)imino-1,3-thiazinan-3-yl]-2-oxoethyl]-N-methylthiophene-2-sulfonamide?
The canonical SMILES for N-[2-[2-(3-chloro-4-methylphenyl)imino-1,3-thiazinan-3-yl]-2-oxoethyl]-N-methylthiophene-2-sulfonamide is Cc1ccc(/N=C2\SCCCN2C(=O)CN(C)S(=O)(=O)c2cccs2)cc1Cl.
What is the InChIKey of N-[2-[2-(3-chloro-4-methylphenyl)imino-1,3-thiazinan-3-yl]-2-oxoethyl]-N-methylthiophene-2-sulfonamide?
The InChIKey is BTCZTNKVVQSLDU-ZZEZOPTASA-N. The full InChI is InChI=1S/C18H20ClN3O3S3/c1-13-6-7-14(11-15(13)19)20-18-22(8-4-10-27-18)16(23)12-21(2)28(24,25)17-5-3-9-26-17/h3,5-7,9,11H,4,8,10,12H2,1-2H3/b20-18-.
What are the key properties of N-[2-[2-(3-chloro-4-methylphenyl)imino-1,3-thiazinan-3-yl]-2-oxoethyl]-N-methylthiophene-2-sulfonamide?
N-[2-[2-(3-chloro-4-methylphenyl)imino-1,3-thiazinan-3-yl]-2-oxoethyl]-N-methylthiophene-2-sulfonamide has a molecular weight of 458.03 g/mol, XLogP of 3.98, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[2-(3-chloro-4-methylphenyl)imino-1,3-thiazinan-3-yl]-2-oxoethyl]-N-methylthiophene-2-sulfonamide is sourced from PubChem (CID 16560718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).