N-[2-[5-[2-(4-propan-2-ylphenyl)sulfanylacetyl]thiophen-2-yl]ethyl]methanesulfonamide

C18H23NO3S3 — CID 39044976

IUPACN-[2-[5-[2-(4-propan-2-ylphenyl)sulfanylacetyl]thiophen-2-yl]ethyl]methanesulfonamide
SMILESCC(C)c1ccc(SCC(=O)c2ccc(CCNS(C)(=O)=O)s2)cc1
InChIInChI=1S/C18H23NO3S3/c1-13(2)14-4-6-15(7-5-14)23-12-17(20)18-9-8-16(24-18)10-11-19-25(3,21)22/h4-9,13,19H,10-12H2,1-3H3
InChIKeyVXAIZCYDKZWHJA-UHFFFAOYSA-N
MW397.59 g/mol
LogP3.94
Rot. Bonds9

About N-[2-[5-[2-(4-propan-2-ylphenyl)sulfanylacetyl]thiophen-2-yl]ethyl]methanesulfonamide

N-[2-[5-[2-(4-propan-2-ylphenyl)sulfanylacetyl]thiophen-2-yl]ethyl]methanesulfonamide (PubChem CID 39044976) has the molecular formula C18H23NO3S3 and a molecular weight of 397.59 g/mol. Its IUPAC name is N-[2-[5-[2-(4-propan-2-ylphenyl)sulfanylacetyl]thiophen-2-yl]ethyl]methanesulfonamide.

Molecular Properties

Compound NameN-[2-[5-[2-(4-propan-2-ylphenyl)sulfanylacetyl]thiophen-2-yl]ethyl]methanesulfonamide
PubChem CID39044976
Molecular FormulaC18H23NO3S3
Molecular Weight397.59 g/mol
Exact Mass397.08
IUPAC NameN-[2-[5-[2-(4-propan-2-ylphenyl)sulfanylacetyl]thiophen-2-yl]ethyl]methanesulfonamide
SMILESCC(C)c1ccc(SCC(=O)c2ccc(CCNS(C)(=O)=O)s2)cc1
InChIInChI=1S/C18H23NO3S3/c1-13(2)14-4-6-15(7-5-14)23-12-17(20)18-9-8-16(24-18)10-11-19-25(3,21)22/h4-9,13,19H,10-12H2,1-3H3
InChIKeyVXAIZCYDKZWHJA-UHFFFAOYSA-N
XLogP3.94
TPSA63.24 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.59
LogP ≤ 53.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[2-[5-[2-(2,4-dimethylphenyl)sulfanylacetyl]thiophen-2-yl]ethyl]methanesulfonamide
CID 27352472
[2-[5-[2-(methanesulfonamido)ethyl]thiophen-2-yl]-2-oxoethyl] 2-(4-propan-2-ylphenoxy)acetate
CID 26971328
[2-[5-[2-(methanesulfonamido)ethyl]thiophen-2-yl]-2-oxoethyl] 2-methylsulfanylbutanoate
CID 75386503
N-[1-(4-fluorophenyl)ethyl]-5-[2-(methanesulfonamido)ethyl]thiophene-2-carboxamide
CID 43034279
N-[2-[5-[2-[[5-(2-methoxyethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetyl]thiophen-2-yl]ethyl]methanesulfonamide
CID 55448454
N-[2-[5-[2-[[5-(pyrrolidine-1-carbonyl)-2-pyridinyl]sulfanyl]acetyl]thiophen-2-yl]ethyl]methanesulfonamide
CID 55579164
N-[2-[5-[2-(1-cyclopentyltetrazol-5-yl)sulfanylacetyl]thiophen-2-yl]ethyl]methanesulfonamide
CID 24527920
N-[2-[5-[2-[[5-(4-tert-butylphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]thiophen-2-yl]ethyl]methanesulfonamide
CID 24527392
N-[2-[5-[2-[1-(2,3-dimethylphenyl)imidazol-2-yl]sulfanylacetyl]thiophen-2-yl]ethyl]methanesulfonamide
CID 33299497
[2-[5-[2-(methanesulfonamido)ethyl]thiophen-2-yl]-2-oxoethyl] 5-chlorothiophene-2-carboxylate
CID 55448822
N-[2-[5-[2-(2-cyclopropylquinazolin-4-yl)sulfanylacetyl]thiophen-2-yl]ethyl]methanesulfonamide
CID 24579388
2-(4-chlorophenyl)sulfanyl-1-(5-ethylthiophen-2-yl)ethanone
CID 43222109

Frequently Asked Questions

What is the IUPAC name of N-[2-[5-[2-(4-propan-2-ylphenyl)sulfanylacetyl]thiophen-2-yl]ethyl]methanesulfonamide?
The IUPAC name of N-[2-[5-[2-(4-propan-2-ylphenyl)sulfanylacetyl]thiophen-2-yl]ethyl]methanesulfonamide (CID 39044976) is N-[2-[5-[2-(4-propan-2-ylphenyl)sulfanylacetyl]thiophen-2-yl]ethyl]methanesulfonamide.
What is the SMILES notation for N-[2-[5-[2-(4-propan-2-ylphenyl)sulfanylacetyl]thiophen-2-yl]ethyl]methanesulfonamide?
The canonical SMILES for N-[2-[5-[2-(4-propan-2-ylphenyl)sulfanylacetyl]thiophen-2-yl]ethyl]methanesulfonamide is CC(C)c1ccc(SCC(=O)c2ccc(CCNS(C)(=O)=O)s2)cc1.
What is the InChIKey of N-[2-[5-[2-(4-propan-2-ylphenyl)sulfanylacetyl]thiophen-2-yl]ethyl]methanesulfonamide?
The InChIKey is VXAIZCYDKZWHJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23NO3S3/c1-13(2)14-4-6-15(7-5-14)23-12-17(20)18-9-8-16(24-18)10-11-19-25(3,21)22/h4-9,13,19H,10-12H2,1-3H3.
What are the key properties of N-[2-[5-[2-(4-propan-2-ylphenyl)sulfanylacetyl]thiophen-2-yl]ethyl]methanesulfonamide?
N-[2-[5-[2-(4-propan-2-ylphenyl)sulfanylacetyl]thiophen-2-yl]ethyl]methanesulfonamide has a molecular weight of 397.59 g/mol, XLogP of 3.94, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[5-[2-(4-propan-2-ylphenyl)sulfanylacetyl]thiophen-2-yl]ethyl]methanesulfonamide is sourced from PubChem (CID 39044976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).