N-[[5-(azepan-1-ylsulfonyl)thiophen-2-yl]methyl]-2-(4-methylphenyl)acetamide

C20H26N2O3S2 — CID 53112471

IUPACN-[[5-(azepan-1-ylsulfonyl)thiophen-2-yl]methyl]-2-(4-methylphenyl)acetamide
SMILESCc1ccc(CC(=O)NCc2ccc(S(=O)(=O)N3CCCCCC3)s2)cc1
InChIInChI=1S/C20H26N2O3S2/c1-16-6-8-17(9-7-16)14-19(23)21-15-18-10-11-20(26-18)27(24,25)22-12-4-2-3-5-13-22/h6-11H,2-5,12-15H2,1H3,(H,21,23)
InChIKeyLMQAFIJAKFZYIZ-UHFFFAOYSA-N
MW406.57 g/mol
LogP3.48
Rot. Bonds6

About N-[[5-(azepan-1-ylsulfonyl)thiophen-2-yl]methyl]-2-(4-methylphenyl)acetamide

N-[[5-(azepan-1-ylsulfonyl)thiophen-2-yl]methyl]-2-(4-methylphenyl)acetamide (PubChem CID 53112471) has the molecular formula C20H26N2O3S2 and a molecular weight of 406.57 g/mol. Its IUPAC name is N-[[5-(azepan-1-ylsulfonyl)thiophen-2-yl]methyl]-2-(4-methylphenyl)acetamide.

Molecular Properties

Compound NameN-[[5-(azepan-1-ylsulfonyl)thiophen-2-yl]methyl]-2-(4-methylphenyl)acetamide
PubChem CID53112471
Molecular FormulaC20H26N2O3S2
Molecular Weight406.57 g/mol
Exact Mass406.14
IUPAC NameN-[[5-(azepan-1-ylsulfonyl)thiophen-2-yl]methyl]-2-(4-methylphenyl)acetamide
SMILESCc1ccc(CC(=O)NCc2ccc(S(=O)(=O)N3CCCCCC3)s2)cc1
InChIInChI=1S/C20H26N2O3S2/c1-16-6-8-17(9-7-16)14-19(23)21-15-18-10-11-20(26-18)27(24,25)22-12-4-2-3-5-13-22/h6-11H,2-5,12-15H2,1H3,(H,21,23)
InChIKeyLMQAFIJAKFZYIZ-UHFFFAOYSA-N
XLogP3.48
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.57
LogP ≤ 53.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[(4-methylphenyl)methyl]-2-(5-pyrrolidin-1-ylsulfonylthiophen-2-yl)acetamide
CID 26119177
2-(4-methylphenyl)-N-[[5-(4-methylpiperidin-1-yl)sulfonylthiophen-2-yl]methyl]acetamide
CID 53112401
2-(3,4-dichlorophenyl)-N-[(5-pyrrolidin-1-ylsulfonylthiophen-2-yl)methyl]acetamide
CID 26061260
N-[(4-chlorophenyl)methyl]-2-(5-piperidin-1-ylsulfonylthiophen-2-yl)acetamide
CID 8713130
N-[(3-methylphenyl)methyl]-2-(5-pyrrolidin-1-ylsulfonylthiophen-2-yl)acetamide
CID 37430896
3-(4-ethylphenyl)-N-[(5-pyrrolidin-1-ylsulfonylthiophen-2-yl)methyl]propanamide
CID 32752038
2-naphthalen-1-yl-N-[2-oxo-2-[(5-piperidin-1-ylsulfonylthiophen-2-yl)methylamino]ethyl]acetamide
CID 16602108
N-[(3,5-dimethoxyphenyl)methyl]-2-(5-piperidin-1-ylsulfonylthiophen-2-yl)acetamide
CID 55596173
3-methyl-2-[(2-phenylacetyl)amino]-N-[(5-piperidin-1-ylsulfonylthiophen-2-yl)methyl]butanamide
CID 17483569
N-[[6-(dimethylamino)-3-pyridinyl]methyl]-2-(5-piperidin-1-ylsulfonylthiophen-2-yl)acetamide
CID 55620905
N-[(5-pyrrolidin-1-ylsulfonylthiophen-2-yl)methyl]benzamide
CID 17440789
N-[(3,5-dimethoxyphenyl)methyl]-2-(5-pyrrolidin-1-ylsulfonylthiophen-2-yl)acetamide
CID 55595327

Frequently Asked Questions

What is the IUPAC name of N-[[5-(azepan-1-ylsulfonyl)thiophen-2-yl]methyl]-2-(4-methylphenyl)acetamide?
The IUPAC name of N-[[5-(azepan-1-ylsulfonyl)thiophen-2-yl]methyl]-2-(4-methylphenyl)acetamide (CID 53112471) is N-[[5-(azepan-1-ylsulfonyl)thiophen-2-yl]methyl]-2-(4-methylphenyl)acetamide.
What is the SMILES notation for N-[[5-(azepan-1-ylsulfonyl)thiophen-2-yl]methyl]-2-(4-methylphenyl)acetamide?
The canonical SMILES for N-[[5-(azepan-1-ylsulfonyl)thiophen-2-yl]methyl]-2-(4-methylphenyl)acetamide is Cc1ccc(CC(=O)NCc2ccc(S(=O)(=O)N3CCCCCC3)s2)cc1.
What is the InChIKey of N-[[5-(azepan-1-ylsulfonyl)thiophen-2-yl]methyl]-2-(4-methylphenyl)acetamide?
The InChIKey is LMQAFIJAKFZYIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26N2O3S2/c1-16-6-8-17(9-7-16)14-19(23)21-15-18-10-11-20(26-18)27(24,25)22-12-4-2-3-5-13-22/h6-11H,2-5,12-15H2,1H3,(H,21,23).
What are the key properties of N-[[5-(azepan-1-ylsulfonyl)thiophen-2-yl]methyl]-2-(4-methylphenyl)acetamide?
N-[[5-(azepan-1-ylsulfonyl)thiophen-2-yl]methyl]-2-(4-methylphenyl)acetamide has a molecular weight of 406.57 g/mol, XLogP of 3.48, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[5-(azepan-1-ylsulfonyl)thiophen-2-yl]methyl]-2-(4-methylphenyl)acetamide is sourced from PubChem (CID 53112471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).