N-(1-benzothiophen-3-ylmethyl)-4-cyanobenzenesulfonamide

C16H12N2O2S2 — CID 3722895

IUPACN-(1-benzothiophen-3-ylmethyl)-4-cyanobenzenesulfonamide
SMILESN#Cc1ccc(S(=O)(=O)NCc2csc3ccccc23)cc1
InChIInChI=1S/C16H12N2O2S2/c17-9-12-5-7-14(8-6-12)22(19,20)18-10-13-11-21-16-4-2-1-3-15(13)16/h1-8,11,18H,10H2
InChIKeyMQUZUUMMOSFPRM-UHFFFAOYSA-N
MW328.42 g/mol
LogP3.25
Rot. Bonds4

About N-(1-benzothiophen-3-ylmethyl)-4-cyanobenzenesulfonamide

N-(1-benzothiophen-3-ylmethyl)-4-cyanobenzenesulfonamide (PubChem CID 3722895) has the molecular formula C16H12N2O2S2 and a molecular weight of 328.42 g/mol. Its IUPAC name is N-(1-benzothiophen-3-ylmethyl)-4-cyanobenzenesulfonamide.

Molecular Properties

Compound NameN-(1-benzothiophen-3-ylmethyl)-4-cyanobenzenesulfonamide
PubChem CID3722895
Molecular FormulaC16H12N2O2S2
Molecular Weight328.42 g/mol
Exact Mass328.03
IUPAC NameN-(1-benzothiophen-3-ylmethyl)-4-cyanobenzenesulfonamide
SMILESN#Cc1ccc(S(=O)(=O)NCc2csc3ccccc23)cc1
InChIInChI=1S/C16H12N2O2S2/c17-9-12-5-7-14(8-6-12)22(19,20)18-10-13-11-21-16-4-2-1-3-15(13)16/h1-8,11,18H,10H2
InChIKeyMQUZUUMMOSFPRM-UHFFFAOYSA-N
XLogP3.25
TPSA69.96 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.42
LogP ≤ 53.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

Jnj 26990990
CID 11687376
4-[2-(1-Benzothiophen-3-ylmethylamino)ethyl]benzenesulfonamide
CID 168288549
4-cyano-N-[(2,5-dimethylthiophen-3-yl)methyl]benzenesulfonamide
CID 141518723
N-(1-benzothiophen-3-ylmethyl)-4-fluorobenzenesulfonamide
CID 2826148
N-(1-benzothiophen-3-ylmethyl)thiophene-2-sulfonamide
CID 3802406
N-(1-benzothiophen-3-ylmethyl)-4-methylbenzenesulfonamide
CID 2826167
N-(1-benzothiophen-3-ylmethyl)-4-(trifluoromethyl)benzenesulfonamide
CID 3819537
N-(1-benzothiophen-3-ylmethyl)-3-fluorobenzenesulfonamide
CID 4995927
N-[(5-fluoro-1-benzothien-3-yl)methyl]sulfamide
CID 11623060
N-(1-benzothiophen-2-ylmethyl)-4-(trifluoromethyl)benzenesulfonamide
CID 141518720
N-(1-benzothiophen-2-ylmethyl)-4-cyanobenzenesulfonamide
CID 141518724
N-(1-benzothiophen-3-ylmethyl)-2-fluorobenzenesulfonamide
CID 141518725

Frequently Asked Questions

What is the IUPAC name of N-(1-benzothiophen-3-ylmethyl)-4-cyanobenzenesulfonamide?
The IUPAC name of N-(1-benzothiophen-3-ylmethyl)-4-cyanobenzenesulfonamide (CID 3722895) is N-(1-benzothiophen-3-ylmethyl)-4-cyanobenzenesulfonamide.
What is the SMILES notation for N-(1-benzothiophen-3-ylmethyl)-4-cyanobenzenesulfonamide?
The canonical SMILES for N-(1-benzothiophen-3-ylmethyl)-4-cyanobenzenesulfonamide is N#Cc1ccc(S(=O)(=O)NCc2csc3ccccc23)cc1.
What is the InChIKey of N-(1-benzothiophen-3-ylmethyl)-4-cyanobenzenesulfonamide?
The InChIKey is MQUZUUMMOSFPRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12N2O2S2/c17-9-12-5-7-14(8-6-12)22(19,20)18-10-13-11-21-16-4-2-1-3-15(13)16/h1-8,11,18H,10H2.
What are the key properties of N-(1-benzothiophen-3-ylmethyl)-4-cyanobenzenesulfonamide?
N-(1-benzothiophen-3-ylmethyl)-4-cyanobenzenesulfonamide has a molecular weight of 328.42 g/mol, XLogP of 3.25, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-benzothiophen-3-ylmethyl)-4-cyanobenzenesulfonamide is sourced from PubChem (CID 3722895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).