N-[(2,4-dimethyl-1,3-thiazol-5-yl)sulfonyl]-4-[(S)-methylsulfinyl]benzamide

C13H14N2O4S3 — CID 96824693

IUPACN-[(2,4-dimethyl-1,3-thiazol-5-yl)sulfonyl]-4-[(S)-methylsulfinyl]benzamide
SMILESCc1nc(C)c(S(=O)(=O)NC(=O)c2ccc([S@](C)=O)cc2)s1
InChIInChI=1S/C13H14N2O4S3/c1-8-13(20-9(2)14-8)22(18,19)15-12(16)10-4-6-11(7-5-10)21(3)17/h4-7H,1-3H3,(H,15,16)/t21-/m0/s1
InChIKeyHORNEOHMACVMHL-NRFANRHFSA-N
MW358.47 g/mol
LogP1.62
Rot. Bonds4

About N-[(2,4-dimethyl-1,3-thiazol-5-yl)sulfonyl]-4-[(S)-methylsulfinyl]benzamide

N-[(2,4-dimethyl-1,3-thiazol-5-yl)sulfonyl]-4-[(S)-methylsulfinyl]benzamide (PubChem CID 96824693) has the molecular formula C13H14N2O4S3 and a molecular weight of 358.47 g/mol. Its IUPAC name is N-[(2,4-dimethyl-1,3-thiazol-5-yl)sulfonyl]-4-[(S)-methylsulfinyl]benzamide.

Molecular Properties

Compound NameN-[(2,4-dimethyl-1,3-thiazol-5-yl)sulfonyl]-4-[(S)-methylsulfinyl]benzamide
PubChem CID96824693
Molecular FormulaC13H14N2O4S3
Molecular Weight358.47 g/mol
Exact Mass358.01
IUPAC NameN-[(2,4-dimethyl-1,3-thiazol-5-yl)sulfonyl]-4-[(S)-methylsulfinyl]benzamide
SMILESCc1nc(C)c(S(=O)(=O)NC(=O)c2ccc([S@](C)=O)cc2)s1
InChIInChI=1S/C13H14N2O4S3/c1-8-13(20-9(2)14-8)22(18,19)15-12(16)10-4-6-11(7-5-10)21(3)17/h4-7H,1-3H3,(H,15,16)/t21-/m0/s1
InChIKeyHORNEOHMACVMHL-NRFANRHFSA-N
XLogP1.62
TPSA93.20 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.47
LogP ≤ 51.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[(2,4-dimethyl-1,3-thiazol-5-yl)sulfonyl]-4-[(S)-methylsulfinyl]benzamide?
The IUPAC name of N-[(2,4-dimethyl-1,3-thiazol-5-yl)sulfonyl]-4-[(S)-methylsulfinyl]benzamide (CID 96824693) is N-[(2,4-dimethyl-1,3-thiazol-5-yl)sulfonyl]-4-[(S)-methylsulfinyl]benzamide.
What is the SMILES notation for N-[(2,4-dimethyl-1,3-thiazol-5-yl)sulfonyl]-4-[(S)-methylsulfinyl]benzamide?
The canonical SMILES for N-[(2,4-dimethyl-1,3-thiazol-5-yl)sulfonyl]-4-[(S)-methylsulfinyl]benzamide is Cc1nc(C)c(S(=O)(=O)NC(=O)c2ccc([S@](C)=O)cc2)s1.
What is the InChIKey of N-[(2,4-dimethyl-1,3-thiazol-5-yl)sulfonyl]-4-[(S)-methylsulfinyl]benzamide?
The InChIKey is HORNEOHMACVMHL-NRFANRHFSA-N. The full InChI is InChI=1S/C13H14N2O4S3/c1-8-13(20-9(2)14-8)22(18,19)15-12(16)10-4-6-11(7-5-10)21(3)17/h4-7H,1-3H3,(H,15,16)/t21-/m0/s1.
What are the key properties of N-[(2,4-dimethyl-1,3-thiazol-5-yl)sulfonyl]-4-[(S)-methylsulfinyl]benzamide?
N-[(2,4-dimethyl-1,3-thiazol-5-yl)sulfonyl]-4-[(S)-methylsulfinyl]benzamide has a molecular weight of 358.47 g/mol, XLogP of 1.62, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2,4-dimethyl-1,3-thiazol-5-yl)sulfonyl]-4-[(S)-methylsulfinyl]benzamide is sourced from PubChem (CID 96824693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).