5-chloro-3-methyl-N-[4-(oxan-4-yl)-1,3-thiazol-2-yl]-1-benzothiophene-2-sulfonamide

C17H17ClN2O3S3 — CID 88940037

IUPAC5-chloro-3-methyl-N-[4-(oxan-4-yl)-1,3-thiazol-2-yl]-1-benzothiophene-2-sulfonamide
SMILESCc1c(S(=O)(=O)Nc2nc(C3CCOCC3)cs2)sc2ccc(Cl)cc12
InChIInChI=1S/C17H17ClN2O3S3/c1-10-13-8-12(18)2-3-15(13)25-16(10)26(21,22)20-17-19-14(9-24-17)11-4-6-23-7-5-11/h2-3,8-9,11H,4-7H2,1H3,(H,19,20)
InChIKeyNCRZDOWNESGSQR-UHFFFAOYSA-N
MW428.99 g/mol
LogP5.01
Rot. Bonds4

About 5-chloro-3-methyl-N-[4-(oxan-4-yl)-1,3-thiazol-2-yl]-1-benzothiophene-2-sulfonamide

5-chloro-3-methyl-N-[4-(oxan-4-yl)-1,3-thiazol-2-yl]-1-benzothiophene-2-sulfonamide (PubChem CID 88940037) has the molecular formula C17H17ClN2O3S3 and a molecular weight of 428.99 g/mol. Its IUPAC name is 5-chloro-3-methyl-N-[4-(oxan-4-yl)-1,3-thiazol-2-yl]-1-benzothiophene-2-sulfonamide.

Molecular Properties

Compound Name5-chloro-3-methyl-N-[4-(oxan-4-yl)-1,3-thiazol-2-yl]-1-benzothiophene-2-sulfonamide
PubChem CID88940037
Molecular FormulaC17H17ClN2O3S3
Molecular Weight428.99 g/mol
Exact Mass428.01
IUPAC Name5-chloro-3-methyl-N-[4-(oxan-4-yl)-1,3-thiazol-2-yl]-1-benzothiophene-2-sulfonamide
SMILESCc1c(S(=O)(=O)Nc2nc(C3CCOCC3)cs2)sc2ccc(Cl)cc12
InChIInChI=1S/C17H17ClN2O3S3/c1-10-13-8-12(18)2-3-15(13)25-16(10)26(21,22)20-17-19-14(9-24-17)11-4-6-23-7-5-11/h2-3,8-9,11H,4-7H2,1H3,(H,19,20)
InChIKeyNCRZDOWNESGSQR-UHFFFAOYSA-N
XLogP5.01
TPSA68.29 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500428.99
LogP ≤ 55.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-3-methyl-N-[4-(oxan-4-yl)-1,3-thiazol-2-yl]-1-benzothiophene-2-sulfonamide?
The IUPAC name of 5-chloro-3-methyl-N-[4-(oxan-4-yl)-1,3-thiazol-2-yl]-1-benzothiophene-2-sulfonamide (CID 88940037) is 5-chloro-3-methyl-N-[4-(oxan-4-yl)-1,3-thiazol-2-yl]-1-benzothiophene-2-sulfonamide.
What is the SMILES notation for 5-chloro-3-methyl-N-[4-(oxan-4-yl)-1,3-thiazol-2-yl]-1-benzothiophene-2-sulfonamide?
The canonical SMILES for 5-chloro-3-methyl-N-[4-(oxan-4-yl)-1,3-thiazol-2-yl]-1-benzothiophene-2-sulfonamide is Cc1c(S(=O)(=O)Nc2nc(C3CCOCC3)cs2)sc2ccc(Cl)cc12.
What is the InChIKey of 5-chloro-3-methyl-N-[4-(oxan-4-yl)-1,3-thiazol-2-yl]-1-benzothiophene-2-sulfonamide?
The InChIKey is NCRZDOWNESGSQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17ClN2O3S3/c1-10-13-8-12(18)2-3-15(13)25-16(10)26(21,22)20-17-19-14(9-24-17)11-4-6-23-7-5-11/h2-3,8-9,11H,4-7H2,1H3,(H,19,20).
What are the key properties of 5-chloro-3-methyl-N-[4-(oxan-4-yl)-1,3-thiazol-2-yl]-1-benzothiophene-2-sulfonamide?
5-chloro-3-methyl-N-[4-(oxan-4-yl)-1,3-thiazol-2-yl]-1-benzothiophene-2-sulfonamide has a molecular weight of 428.99 g/mol, XLogP of 5.01, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-3-methyl-N-[4-(oxan-4-yl)-1,3-thiazol-2-yl]-1-benzothiophene-2-sulfonamide is sourced from PubChem (CID 88940037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).