3-(benzenesulfonyl)-N-(3-cyano-4,5-dimethylthiophen-2-yl)propanamide

C16H16N2O3S2 — CID 7287147

IUPAC3-(benzenesulfonyl)-N-(3-cyano-4,5-dimethylthiophen-2-yl)propanamide
SMILESCc1sc(NC(=O)CCS(=O)(=O)c2ccccc2)c(C#N)c1C
InChIInChI=1S/C16H16N2O3S2/c1-11-12(2)22-16(14(11)10-17)18-15(19)8-9-23(20,21)13-6-4-3-5-7-13/h3-7H,8-9H2,1-2H3,(H,18,19)
InChIKeyYMQIOAXMHSOVPZ-UHFFFAOYSA-N
MW348.45 g/mol
LogP3.04
Rot. Bonds5

About 3-(benzenesulfonyl)-N-(3-cyano-4,5-dimethylthiophen-2-yl)propanamide

3-(benzenesulfonyl)-N-(3-cyano-4,5-dimethylthiophen-2-yl)propanamide (PubChem CID 7287147) has the molecular formula C16H16N2O3S2 and a molecular weight of 348.45 g/mol. Its IUPAC name is 3-(benzenesulfonyl)-N-(3-cyano-4,5-dimethylthiophen-2-yl)propanamide.

Molecular Properties

Compound Name3-(benzenesulfonyl)-N-(3-cyano-4,5-dimethylthiophen-2-yl)propanamide
PubChem CID7287147
Molecular FormulaC16H16N2O3S2
Molecular Weight348.45 g/mol
Exact Mass348.06
IUPAC Name3-(benzenesulfonyl)-N-(3-cyano-4,5-dimethylthiophen-2-yl)propanamide
SMILESCc1sc(NC(=O)CCS(=O)(=O)c2ccccc2)c(C#N)c1C
InChIInChI=1S/C16H16N2O3S2/c1-11-12(2)22-16(14(11)10-17)18-15(19)8-9-23(20,21)13-6-4-3-5-7-13/h3-7H,8-9H2,1-2H3,(H,18,19)
InChIKeyYMQIOAXMHSOVPZ-UHFFFAOYSA-N
XLogP3.04
TPSA87.03 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.45
LogP ≤ 53.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-(benzenesulfonyl)-N-(3-cyano-4,5-dimethylthiophen-2-yl)propanamide?
The IUPAC name of 3-(benzenesulfonyl)-N-(3-cyano-4,5-dimethylthiophen-2-yl)propanamide (CID 7287147) is 3-(benzenesulfonyl)-N-(3-cyano-4,5-dimethylthiophen-2-yl)propanamide.
What is the SMILES notation for 3-(benzenesulfonyl)-N-(3-cyano-4,5-dimethylthiophen-2-yl)propanamide?
The canonical SMILES for 3-(benzenesulfonyl)-N-(3-cyano-4,5-dimethylthiophen-2-yl)propanamide is Cc1sc(NC(=O)CCS(=O)(=O)c2ccccc2)c(C#N)c1C.
What is the InChIKey of 3-(benzenesulfonyl)-N-(3-cyano-4,5-dimethylthiophen-2-yl)propanamide?
The InChIKey is YMQIOAXMHSOVPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16N2O3S2/c1-11-12(2)22-16(14(11)10-17)18-15(19)8-9-23(20,21)13-6-4-3-5-7-13/h3-7H,8-9H2,1-2H3,(H,18,19).
What are the key properties of 3-(benzenesulfonyl)-N-(3-cyano-4,5-dimethylthiophen-2-yl)propanamide?
3-(benzenesulfonyl)-N-(3-cyano-4,5-dimethylthiophen-2-yl)propanamide has a molecular weight of 348.45 g/mol, XLogP of 3.04, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(benzenesulfonyl)-N-(3-cyano-4,5-dimethylthiophen-2-yl)propanamide is sourced from PubChem (CID 7287147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).