N-[2-[5-[2-(2,4-dimethylphenyl)sulfanylacetyl]thiophen-2-yl]ethyl]methanesulfonamide

C17H21NO3S3 — CID 27352472

IUPACN-[2-[5-[2-(2,4-dimethylphenyl)sulfanylacetyl]thiophen-2-yl]ethyl]methanesulfonamide
SMILESCc1ccc(SCC(=O)c2ccc(CCNS(C)(=O)=O)s2)c(C)c1
InChIInChI=1S/C17H21NO3S3/c1-12-4-6-16(13(2)10-12)22-11-15(19)17-7-5-14(23-17)8-9-18-24(3,20)21/h4-7,10,18H,8-9,11H2,1-3H3
InChIKeyXUKMVIRZGHZIDS-UHFFFAOYSA-N
MW383.56 g/mol
LogP3.43
Rot. Bonds8

About N-[2-[5-[2-(2,4-dimethylphenyl)sulfanylacetyl]thiophen-2-yl]ethyl]methanesulfonamide

N-[2-[5-[2-(2,4-dimethylphenyl)sulfanylacetyl]thiophen-2-yl]ethyl]methanesulfonamide (PubChem CID 27352472) has the molecular formula C17H21NO3S3 and a molecular weight of 383.56 g/mol. Its IUPAC name is N-[2-[5-[2-(2,4-dimethylphenyl)sulfanylacetyl]thiophen-2-yl]ethyl]methanesulfonamide.

Molecular Properties

Compound NameN-[2-[5-[2-(2,4-dimethylphenyl)sulfanylacetyl]thiophen-2-yl]ethyl]methanesulfonamide
PubChem CID27352472
Molecular FormulaC17H21NO3S3
Molecular Weight383.56 g/mol
Exact Mass383.07
IUPAC NameN-[2-[5-[2-(2,4-dimethylphenyl)sulfanylacetyl]thiophen-2-yl]ethyl]methanesulfonamide
SMILESCc1ccc(SCC(=O)c2ccc(CCNS(C)(=O)=O)s2)c(C)c1
InChIInChI=1S/C17H21NO3S3/c1-12-4-6-16(13(2)10-12)22-11-15(19)17-7-5-14(23-17)8-9-18-24(3,20)21/h4-7,10,18H,8-9,11H2,1-3H3
InChIKeyXUKMVIRZGHZIDS-UHFFFAOYSA-N
XLogP3.43
TPSA63.24 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.56
LogP ≤ 53.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[2-[5-[2-(2,4-dimethylphenyl)sulfanylacetyl]thiophen-2-yl]ethyl]methanesulfonamide?
The IUPAC name of N-[2-[5-[2-(2,4-dimethylphenyl)sulfanylacetyl]thiophen-2-yl]ethyl]methanesulfonamide (CID 27352472) is N-[2-[5-[2-(2,4-dimethylphenyl)sulfanylacetyl]thiophen-2-yl]ethyl]methanesulfonamide.
What is the SMILES notation for N-[2-[5-[2-(2,4-dimethylphenyl)sulfanylacetyl]thiophen-2-yl]ethyl]methanesulfonamide?
The canonical SMILES for N-[2-[5-[2-(2,4-dimethylphenyl)sulfanylacetyl]thiophen-2-yl]ethyl]methanesulfonamide is Cc1ccc(SCC(=O)c2ccc(CCNS(C)(=O)=O)s2)c(C)c1.
What is the InChIKey of N-[2-[5-[2-(2,4-dimethylphenyl)sulfanylacetyl]thiophen-2-yl]ethyl]methanesulfonamide?
The InChIKey is XUKMVIRZGHZIDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21NO3S3/c1-12-4-6-16(13(2)10-12)22-11-15(19)17-7-5-14(23-17)8-9-18-24(3,20)21/h4-7,10,18H,8-9,11H2,1-3H3.
What are the key properties of N-[2-[5-[2-(2,4-dimethylphenyl)sulfanylacetyl]thiophen-2-yl]ethyl]methanesulfonamide?
N-[2-[5-[2-(2,4-dimethylphenyl)sulfanylacetyl]thiophen-2-yl]ethyl]methanesulfonamide has a molecular weight of 383.56 g/mol, XLogP of 3.43, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[5-[2-(2,4-dimethylphenyl)sulfanylacetyl]thiophen-2-yl]ethyl]methanesulfonamide is sourced from PubChem (CID 27352472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).