2-[4-(azepan-1-ylsulfonyl)anilino]-N-methyl-N-(thiophen-2-ylmethyl)acetamide

C20H27N3O3S2 — CID 78795390

IUPAC2-[4-(azepan-1-ylsulfonyl)anilino]-N-methyl-N-(thiophen-2-ylmethyl)acetamide
SMILESCN(Cc1cccs1)C(=O)CNc1ccc(S(=O)(=O)N2CCCCCC2)cc1
InChIInChI=1S/C20H27N3O3S2/c1-22(16-18-7-6-14-27-18)20(24)15-21-17-8-10-19(11-9-17)28(25,26)23-12-4-2-3-5-13-23/h6-11,14,21H,2-5,12-13,15-16H2,1H3
InChIKeyZJCDKWTYOUNDFO-UHFFFAOYSA-N
MW421.59 g/mol
LogP3.38
Rot. Bonds7

About 2-[4-(azepan-1-ylsulfonyl)anilino]-N-methyl-N-(thiophen-2-ylmethyl)acetamide

2-[4-(azepan-1-ylsulfonyl)anilino]-N-methyl-N-(thiophen-2-ylmethyl)acetamide (PubChem CID 78795390) has the molecular formula C20H27N3O3S2 and a molecular weight of 421.59 g/mol. Its IUPAC name is 2-[4-(azepan-1-ylsulfonyl)anilino]-N-methyl-N-(thiophen-2-ylmethyl)acetamide.

Molecular Properties

Compound Name2-[4-(azepan-1-ylsulfonyl)anilino]-N-methyl-N-(thiophen-2-ylmethyl)acetamide
PubChem CID78795390
Molecular FormulaC20H27N3O3S2
Molecular Weight421.59 g/mol
Exact Mass421.15
IUPAC Name2-[4-(azepan-1-ylsulfonyl)anilino]-N-methyl-N-(thiophen-2-ylmethyl)acetamide
SMILESCN(Cc1cccs1)C(=O)CNc1ccc(S(=O)(=O)N2CCCCCC2)cc1
InChIInChI=1S/C20H27N3O3S2/c1-22(16-18-7-6-14-27-18)20(24)15-21-17-8-10-19(11-9-17)28(25,26)23-12-4-2-3-5-13-23/h6-11,14,21H,2-5,12-13,15-16H2,1H3
InChIKeyZJCDKWTYOUNDFO-UHFFFAOYSA-N
XLogP3.38
TPSA69.72 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.59
LogP ≤ 53.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(2R)-2-[methyl(thiophen-2-ylmethyl)amino]-N-(4-pyrrolidin-1-ylsulfonylphenyl)propanamide
CID 8516869
(2S)-2-[ethyl(thiophen-2-ylmethyl)amino]-N-(4-pyrrolidin-1-ylsulfonylphenyl)propanamide
CID 8718360
N-(4-piperidin-1-ylsulfonylphenyl)-3-thiophen-2-ylpropanamide
CID 8614889
N-(4-piperidin-1-ylsulfonylphenyl)-2-thiophen-2-ylacetamide
CID 1305863
N-ethyl-2-(4-piperidin-1-ylsulfonylphenyl)-N-(thiophen-2-ylmethyl)acetamide
CID 55372961
N-(4-piperidin-1-ylsulfonylphenyl)-2-(thiophen-2-ylmethylamino)acetamide chloride
CID 53347816
N-methyl-1-(4-methylphenyl)sulfonyl-N-(thiophen-2-ylmethyl)piperidine-4-carboxamide
CID 26558399
[2-[methyl(thiophen-2-ylmethyl)amino]-2-oxoethyl] 3-pyrrolidin-1-ylsulfonylthiophene-2-carboxylate
CID 46545459
N-[2-(diethylamino)ethyl]-4-piperidin-1-ylsulfonyl-N-(thiophen-2-ylmethyl)benzenesulfonamide
CID 55559916
N-ethyl-3-(4-pyrrolidin-1-ylsulfonylphenyl)-N-(thiophen-2-ylmethyl)propanamide
CID 55429790
1-(4-fluorophenyl)sulfonyl-N-methyl-N-(thiophen-2-ylmethyl)piperidine-3-carboxamide
CID 18114209
2-[4-(azepan-1-ylsulfonyl)anilino]-N-(4-methylphenyl)acetamide
CID 31054307

Frequently Asked Questions

What is the IUPAC name of 2-[4-(azepan-1-ylsulfonyl)anilino]-N-methyl-N-(thiophen-2-ylmethyl)acetamide?
The IUPAC name of 2-[4-(azepan-1-ylsulfonyl)anilino]-N-methyl-N-(thiophen-2-ylmethyl)acetamide (CID 78795390) is 2-[4-(azepan-1-ylsulfonyl)anilino]-N-methyl-N-(thiophen-2-ylmethyl)acetamide.
What is the SMILES notation for 2-[4-(azepan-1-ylsulfonyl)anilino]-N-methyl-N-(thiophen-2-ylmethyl)acetamide?
The canonical SMILES for 2-[4-(azepan-1-ylsulfonyl)anilino]-N-methyl-N-(thiophen-2-ylmethyl)acetamide is CN(Cc1cccs1)C(=O)CNc1ccc(S(=O)(=O)N2CCCCCC2)cc1.
What is the InChIKey of 2-[4-(azepan-1-ylsulfonyl)anilino]-N-methyl-N-(thiophen-2-ylmethyl)acetamide?
The InChIKey is ZJCDKWTYOUNDFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27N3O3S2/c1-22(16-18-7-6-14-27-18)20(24)15-21-17-8-10-19(11-9-17)28(25,26)23-12-4-2-3-5-13-23/h6-11,14,21H,2-5,12-13,15-16H2,1H3.
What are the key properties of 2-[4-(azepan-1-ylsulfonyl)anilino]-N-methyl-N-(thiophen-2-ylmethyl)acetamide?
2-[4-(azepan-1-ylsulfonyl)anilino]-N-methyl-N-(thiophen-2-ylmethyl)acetamide has a molecular weight of 421.59 g/mol, XLogP of 3.38, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(azepan-1-ylsulfonyl)anilino]-N-methyl-N-(thiophen-2-ylmethyl)acetamide is sourced from PubChem (CID 78795390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).