(2R)-N-[[5-(azepan-1-ylsulfonyl)thiophen-2-yl]methyl]-2-(3-chlorophenoxy)propanamide

C20H25ClN2O4S2 — CID 95086831

IUPAC(2R)-N-[[5-(azepan-1-ylsulfonyl)thiophen-2-yl]methyl]-2-(3-chlorophenoxy)propanamide
SMILESC[C@@H](Oc1cccc(Cl)c1)C(=O)NCc1ccc(S(=O)(=O)N2CCCCCC2)s1
InChIInChI=1S/C20H25ClN2O4S2/c1-15(27-17-8-6-7-16(21)13-17)20(24)22-14-18-9-10-19(28-18)29(25,26)23-11-4-2-3-5-12-23/h6-10,13,15H,2-5,11-12,14H2,1H3,(H,22,24)/t15-/m1/s1
InChIKeyVSLZPJIHOIVXDA-OAHLLOKOSA-N
MW457.02 g/mol
LogP4.05
Rot. Bonds7

About (2R)-N-[[5-(azepan-1-ylsulfonyl)thiophen-2-yl]methyl]-2-(3-chlorophenoxy)propanamide

(2R)-N-[[5-(azepan-1-ylsulfonyl)thiophen-2-yl]methyl]-2-(3-chlorophenoxy)propanamide (PubChem CID 95086831) has the molecular formula C20H25ClN2O4S2 and a molecular weight of 457.02 g/mol. Its IUPAC name is (2R)-N-[[5-(azepan-1-ylsulfonyl)thiophen-2-yl]methyl]-2-(3-chlorophenoxy)propanamide.

Molecular Properties

Compound Name(2R)-N-[[5-(azepan-1-ylsulfonyl)thiophen-2-yl]methyl]-2-(3-chlorophenoxy)propanamide
PubChem CID95086831
Molecular FormulaC20H25ClN2O4S2
Molecular Weight457.02 g/mol
Exact Mass456.09
IUPAC Name(2R)-N-[[5-(azepan-1-ylsulfonyl)thiophen-2-yl]methyl]-2-(3-chlorophenoxy)propanamide
SMILESC[C@@H](Oc1cccc(Cl)c1)C(=O)NCc1ccc(S(=O)(=O)N2CCCCCC2)s1
InChIInChI=1S/C20H25ClN2O4S2/c1-15(27-17-8-6-7-16(21)13-17)20(24)22-14-18-9-10-19(28-18)29(25,26)23-11-4-2-3-5-12-23/h6-10,13,15H,2-5,11-12,14H2,1H3,(H,22,24)/t15-/m1/s1
InChIKeyVSLZPJIHOIVXDA-OAHLLOKOSA-N
XLogP4.05
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.02
LogP ≤ 54.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (2R)-N-[[5-(azepan-1-ylsulfonyl)thiophen-2-yl]methyl]-2-(3-chlorophenoxy)propanamide with MolForge

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Related Compounds

2-(4-chloro-2-methylphenoxy)-N-[(5-morpholin-4-ylsulfonylthiophen-2-yl)methyl]propanamide
CID 55478999
2-methyl-N-[2-[(5-pyrrolidin-1-ylsulfonylthiophen-2-yl)methylcarbamoylamino]ethyl]propanamide
CID 36973453
(2S)-2-(3-chlorophenoxy)-N-[(4-piperidin-1-ylphenyl)methyl]propanamide
CID 92675494
(2R)-2-(3-chlorophenoxy)-N-[(4-piperidin-1-ylphenyl)methyl]propanamide
CID 92675493
(2S)-2-(3-chlorophenoxy)-N-[(2-chlorophenyl)methyl]propanamide
CID 894862
3-methyl-2-[(2-phenylacetyl)amino]-N-[(5-piperidin-1-ylsulfonylthiophen-2-yl)methyl]butanamide
CID 17483569
(2R)-2-(3-chlorophenoxy)-N-[(4-pyrrolidin-1-ylphenyl)methyl]propanamide
CID 28575686
(2R)-2-(3-chlorophenoxy)-N-[2-[[(2R)-2-(3-chlorophenoxy)propanoyl]amino]ethyl]propanamide
CID 2165550
2-(4-ethoxyphenoxy)-N'-[2-(5-pyrrolidin-1-ylsulfonylthiophen-2-yl)acetyl]propanehydrazide
CID 55343903
(2S)-2-(3-chlorophenoxy)-N-(2-methoxy-5-piperidin-1-ylsulfonylphenyl)propanamide
CID 26065788
2-(3-cyanophenoxy)-N-[(5-piperidin-1-ylsulfonylthiophen-2-yl)methyl]acetamide
CID 47047952
2-(2,4-dichlorophenoxy)-N-[(4-pyrrolidin-1-ylsulfonylphenyl)methyl]propanamide
CID 108736187

Frequently Asked Questions

What is the IUPAC name of (2R)-N-[[5-(azepan-1-ylsulfonyl)thiophen-2-yl]methyl]-2-(3-chlorophenoxy)propanamide?
The IUPAC name of (2R)-N-[[5-(azepan-1-ylsulfonyl)thiophen-2-yl]methyl]-2-(3-chlorophenoxy)propanamide (CID 95086831) is (2R)-N-[[5-(azepan-1-ylsulfonyl)thiophen-2-yl]methyl]-2-(3-chlorophenoxy)propanamide.
What is the SMILES notation for (2R)-N-[[5-(azepan-1-ylsulfonyl)thiophen-2-yl]methyl]-2-(3-chlorophenoxy)propanamide?
The canonical SMILES for (2R)-N-[[5-(azepan-1-ylsulfonyl)thiophen-2-yl]methyl]-2-(3-chlorophenoxy)propanamide is C[C@@H](Oc1cccc(Cl)c1)C(=O)NCc1ccc(S(=O)(=O)N2CCCCCC2)s1.
What is the InChIKey of (2R)-N-[[5-(azepan-1-ylsulfonyl)thiophen-2-yl]methyl]-2-(3-chlorophenoxy)propanamide?
The InChIKey is VSLZPJIHOIVXDA-OAHLLOKOSA-N. The full InChI is InChI=1S/C20H25ClN2O4S2/c1-15(27-17-8-6-7-16(21)13-17)20(24)22-14-18-9-10-19(28-18)29(25,26)23-11-4-2-3-5-12-23/h6-10,13,15H,2-5,11-12,14H2,1H3,(H,22,24)/t15-/m1/s1.
What are the key properties of (2R)-N-[[5-(azepan-1-ylsulfonyl)thiophen-2-yl]methyl]-2-(3-chlorophenoxy)propanamide?
(2R)-N-[[5-(azepan-1-ylsulfonyl)thiophen-2-yl]methyl]-2-(3-chlorophenoxy)propanamide has a molecular weight of 457.02 g/mol, XLogP of 4.05, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-N-[[5-(azepan-1-ylsulfonyl)thiophen-2-yl]methyl]-2-(3-chlorophenoxy)propanamide is sourced from PubChem (CID 95086831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).