N-[5-(azepan-1-yl)-2-propan-2-ylsulfonylphenyl]-2-cyanoacetamide

C18H25N3O3S — CID 168522277

IUPACN-[5-(azepan-1-yl)-2-propan-2-ylsulfonylphenyl]-2-cyanoacetamide
SMILESCC(C)S(=O)(=O)c1ccc(N2CCCCCC2)cc1NC(=O)CC#N
InChIInChI=1S/C18H25N3O3S/c1-14(2)25(23,24)17-8-7-15(21-11-5-3-4-6-12-21)13-16(17)20-18(22)9-10-19/h7-8,13-14H,3-6,9,11-12H2,1-2H3,(H,20,22)
InChIKeyODRZSGXCHYNKFI-UHFFFAOYSA-N
MW363.48 g/mol
LogP3.10
Rot. Bonds5

About N-[5-(azepan-1-yl)-2-propan-2-ylsulfonylphenyl]-2-cyanoacetamide

N-[5-(azepan-1-yl)-2-propan-2-ylsulfonylphenyl]-2-cyanoacetamide (PubChem CID 168522277) has the molecular formula C18H25N3O3S and a molecular weight of 363.48 g/mol. Its IUPAC name is N-[5-(azepan-1-yl)-2-propan-2-ylsulfonylphenyl]-2-cyanoacetamide.

Molecular Properties

Compound NameN-[5-(azepan-1-yl)-2-propan-2-ylsulfonylphenyl]-2-cyanoacetamide
PubChem CID168522277
Molecular FormulaC18H25N3O3S
Molecular Weight363.48 g/mol
Exact Mass363.16
IUPAC NameN-[5-(azepan-1-yl)-2-propan-2-ylsulfonylphenyl]-2-cyanoacetamide
SMILESCC(C)S(=O)(=O)c1ccc(N2CCCCCC2)cc1NC(=O)CC#N
InChIInChI=1S/C18H25N3O3S/c1-14(2)25(23,24)17-8-7-15(21-11-5-3-4-6-12-21)13-16(17)20-18(22)9-10-19/h7-8,13-14H,3-6,9,11-12H2,1-2H3,(H,20,22)
InChIKeyODRZSGXCHYNKFI-UHFFFAOYSA-N
XLogP3.10
TPSA90.27 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.48
LogP ≤ 53.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-[(5-piperidin-1-yl-2-propan-2-ylsulfonylphenyl)hydrazinylidene]propanedinitrile
CID 169340570
2,2-dimethyl-5-[(5-piperidin-1-yl-2-propan-2-ylsulfonylanilino)methylidene]-1,3-dioxane-4,6-dione
CID 168539671
N-(5-morpholin-4-yl-2-propan-2-ylsulfonylphenyl)formamide
CID 168652539
2-[[5-(3-methylpiperidin-1-yl)-2-propan-2-ylsulfonylanilino]methylidene]propanedinitrile
CID 168543366
2-cyano-N-(5-cyano-2-piperidin-1-ylphenyl)acetamide
CID 168523631
2-chloro-N'-(5-piperidin-1-yl-2-propan-2-ylsulfonylphenyl)ethanimidamide
CID 169368298
N-(2-fluoro-5-piperidin-1-ylphenyl)propanamide
CID 110362225
2-cyano-N-(2,4-dinitro-5-piperidin-1-ylphenyl)acetamide
CID 168523677
(2-methylsulfonyl-5-pyrrolidin-1-ylphenyl)thiourea
CID 169356616
N-[4-(4-acetyl-1,4-diazepan-1-yl)phenyl]-2-cyanoacetamide
CID 168521277
2-[5-(azepan-1-yl)-2-propan-2-ylsulfonylphenyl]isoindole-1,3-dione
CID 168518036
2-cyano-N-[2-methyl-4-(pyrrolidine-1-carbonyl)phenyl]acetamide
CID 168521757

Frequently Asked Questions

What is the IUPAC name of N-[5-(azepan-1-yl)-2-propan-2-ylsulfonylphenyl]-2-cyanoacetamide?
The IUPAC name of N-[5-(azepan-1-yl)-2-propan-2-ylsulfonylphenyl]-2-cyanoacetamide (CID 168522277) is N-[5-(azepan-1-yl)-2-propan-2-ylsulfonylphenyl]-2-cyanoacetamide.
What is the SMILES notation for N-[5-(azepan-1-yl)-2-propan-2-ylsulfonylphenyl]-2-cyanoacetamide?
The canonical SMILES for N-[5-(azepan-1-yl)-2-propan-2-ylsulfonylphenyl]-2-cyanoacetamide is CC(C)S(=O)(=O)c1ccc(N2CCCCCC2)cc1NC(=O)CC#N.
What is the InChIKey of N-[5-(azepan-1-yl)-2-propan-2-ylsulfonylphenyl]-2-cyanoacetamide?
The InChIKey is ODRZSGXCHYNKFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25N3O3S/c1-14(2)25(23,24)17-8-7-15(21-11-5-3-4-6-12-21)13-16(17)20-18(22)9-10-19/h7-8,13-14H,3-6,9,11-12H2,1-2H3,(H,20,22).
What are the key properties of N-[5-(azepan-1-yl)-2-propan-2-ylsulfonylphenyl]-2-cyanoacetamide?
N-[5-(azepan-1-yl)-2-propan-2-ylsulfonylphenyl]-2-cyanoacetamide has a molecular weight of 363.48 g/mol, XLogP of 3.10, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-(azepan-1-yl)-2-propan-2-ylsulfonylphenyl]-2-cyanoacetamide is sourced from PubChem (CID 168522277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).