5-chloro-2-methyl-N-(1,2,3,6-tetrahydropyridin-4-ylmethyl)-1-benzothiophene-3-sulfonamide

C15H17ClN2O2S2 — CID 120721657

IUPAC5-chloro-2-methyl-N-(1,2,3,6-tetrahydropyridin-4-ylmethyl)-1-benzothiophene-3-sulfonamide
SMILESCc1sc2ccc(Cl)cc2c1S(=O)(=O)NCC1=CCNCC1
InChIInChI=1S/C15H17ClN2O2S2/c1-10-15(13-8-12(16)2-3-14(13)21-10)22(19,20)18-9-11-4-6-17-7-5-11/h2-4,8,17-18H,5-7,9H2,1H3
InChIKeyFAIOSGWWUHJYNL-UHFFFAOYSA-N
MW356.90 g/mol
LogP3.06
Rot. Bonds4

About 5-chloro-2-methyl-N-(1,2,3,6-tetrahydropyridin-4-ylmethyl)-1-benzothiophene-3-sulfonamide

5-chloro-2-methyl-N-(1,2,3,6-tetrahydropyridin-4-ylmethyl)-1-benzothiophene-3-sulfonamide (PubChem CID 120721657) has the molecular formula C15H17ClN2O2S2 and a molecular weight of 356.90 g/mol. Its IUPAC name is 5-chloro-2-methyl-N-(1,2,3,6-tetrahydropyridin-4-ylmethyl)-1-benzothiophene-3-sulfonamide.

Molecular Properties

Compound Name5-chloro-2-methyl-N-(1,2,3,6-tetrahydropyridin-4-ylmethyl)-1-benzothiophene-3-sulfonamide
PubChem CID120721657
Molecular FormulaC15H17ClN2O2S2
Molecular Weight356.90 g/mol
Exact Mass356.04
IUPAC Name5-chloro-2-methyl-N-(1,2,3,6-tetrahydropyridin-4-ylmethyl)-1-benzothiophene-3-sulfonamide
SMILESCc1sc2ccc(Cl)cc2c1S(=O)(=O)NCC1=CCNCC1
InChIInChI=1S/C15H17ClN2O2S2/c1-10-15(13-8-12(16)2-3-14(13)21-10)22(19,20)18-9-11-4-6-17-7-5-11/h2-4,8,17-18H,5-7,9H2,1H3
InChIKeyFAIOSGWWUHJYNL-UHFFFAOYSA-N
XLogP3.06
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.90
LogP ≤ 53.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-2-methyl-N-(1,2,3,6-tetrahydropyridin-4-ylmethyl)-1-benzothiophene-3-sulfonamide?
The IUPAC name of 5-chloro-2-methyl-N-(1,2,3,6-tetrahydropyridin-4-ylmethyl)-1-benzothiophene-3-sulfonamide (CID 120721657) is 5-chloro-2-methyl-N-(1,2,3,6-tetrahydropyridin-4-ylmethyl)-1-benzothiophene-3-sulfonamide.
What is the SMILES notation for 5-chloro-2-methyl-N-(1,2,3,6-tetrahydropyridin-4-ylmethyl)-1-benzothiophene-3-sulfonamide?
The canonical SMILES for 5-chloro-2-methyl-N-(1,2,3,6-tetrahydropyridin-4-ylmethyl)-1-benzothiophene-3-sulfonamide is Cc1sc2ccc(Cl)cc2c1S(=O)(=O)NCC1=CCNCC1.
What is the InChIKey of 5-chloro-2-methyl-N-(1,2,3,6-tetrahydropyridin-4-ylmethyl)-1-benzothiophene-3-sulfonamide?
The InChIKey is FAIOSGWWUHJYNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17ClN2O2S2/c1-10-15(13-8-12(16)2-3-14(13)21-10)22(19,20)18-9-11-4-6-17-7-5-11/h2-4,8,17-18H,5-7,9H2,1H3.
What are the key properties of 5-chloro-2-methyl-N-(1,2,3,6-tetrahydropyridin-4-ylmethyl)-1-benzothiophene-3-sulfonamide?
5-chloro-2-methyl-N-(1,2,3,6-tetrahydropyridin-4-ylmethyl)-1-benzothiophene-3-sulfonamide has a molecular weight of 356.90 g/mol, XLogP of 3.06, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-2-methyl-N-(1,2,3,6-tetrahydropyridin-4-ylmethyl)-1-benzothiophene-3-sulfonamide is sourced from PubChem (CID 120721657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).