azepan-1-yl-[1-(4-chlorophenyl)sulfonylcyclopropyl]methanone

C16H20ClNO3S — CID 3474446

IUPACazepan-1-yl-[1-(4-chlorophenyl)sulfonylcyclopropyl]methanone
SMILESO=C(N1CCCCCC1)C1(S(=O)(=O)c2ccc(Cl)cc2)CC1
InChIInChI=1S/C16H20ClNO3S/c17-13-5-7-14(8-6-13)22(20,21)16(9-10-16)15(19)18-11-3-1-2-4-12-18/h5-8H,1-4,9-12H2
InChIKeyFEZJMBRPLSJVFQ-UHFFFAOYSA-N
MW341.86 g/mol
LogP3.05
Rot. Bonds3

About azepan-1-yl-[1-(4-chlorophenyl)sulfonylcyclopropyl]methanone

azepan-1-yl-[1-(4-chlorophenyl)sulfonylcyclopropyl]methanone (PubChem CID 3474446) has the molecular formula C16H20ClNO3S and a molecular weight of 341.86 g/mol. Its IUPAC name is azepan-1-yl-[1-(4-chlorophenyl)sulfonylcyclopropyl]methanone.

Molecular Properties

Compound Nameazepan-1-yl-[1-(4-chlorophenyl)sulfonylcyclopropyl]methanone
PubChem CID3474446
Molecular FormulaC16H20ClNO3S
Molecular Weight341.86 g/mol
Exact Mass341.09
IUPAC Nameazepan-1-yl-[1-(4-chlorophenyl)sulfonylcyclopropyl]methanone
SMILESO=C(N1CCCCCC1)C1(S(=O)(=O)c2ccc(Cl)cc2)CC1
InChIInChI=1S/C16H20ClNO3S/c17-13-5-7-14(8-6-13)22(20,21)16(9-10-16)15(19)18-11-3-1-2-4-12-18/h5-8H,1-4,9-12H2
InChIKeyFEZJMBRPLSJVFQ-UHFFFAOYSA-N
XLogP3.05
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.86
LogP ≤ 53.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

1-{3-[(4-Chlorophenyl)thio]propanoyl}azepane
CID 881444
1-(4-chlorophenyl)sulfonyl-N-(3-piperidin-1-ylpropyl)cyclopropane-1-carboxamide
CID 5309230
1-[(4-chlorophenyl)sulfonyl]-N-(2-pyrrolidin-1-ylethyl)cyclopropanecarboxamide
CID 3238139
2-[2-(4-Chlorophenyl)sulfonylethylsulfanyl]-1-pyrrolidin-1-ylethanone
CID 2819370
1-[(4-chlorophenyl)sulfonyl]-N-cyclohexyl-1-cyclopropanecarboxamide
CID 3406656
1-[(4-chlorophenyl)sulfonyl]-N-[2-(2-methylpiperidin-1-yl)ethyl]cyclopropanecarboxamide
CID 22429149
2-[2-(4-Chlorophenyl)sulfonylethylsulfanyl]-1-piperidin-1-ylethanone
CID 2819369
[1-(4-Chlorophenyl)sulfonylcyclopropyl]-pyrrolidin-1-ylmethanone
CID 866668
(1-((4-Chlorophenyl)sulfonyl)cyclopropyl)(piperidin-1-yl)methanone
CID 3248780
1-(4-chlorophenyl)sulfonyl-N-propan-2-ylcyclopropane-1-carboxamide
CID 3248781
1-(4-chlorophenyl)sulfonyl-N-cyclopentylcyclopropane-1-carboxamide
CID 3377219
[1-(4-Chlorophenyl)sulfonylcyclopropyl]-(4-methylpiperidin-1-yl)methanone
CID 3491758

Frequently Asked Questions

What is the IUPAC name of azepan-1-yl-[1-(4-chlorophenyl)sulfonylcyclopropyl]methanone?
The IUPAC name of azepan-1-yl-[1-(4-chlorophenyl)sulfonylcyclopropyl]methanone (CID 3474446) is azepan-1-yl-[1-(4-chlorophenyl)sulfonylcyclopropyl]methanone.
What is the SMILES notation for azepan-1-yl-[1-(4-chlorophenyl)sulfonylcyclopropyl]methanone?
The canonical SMILES for azepan-1-yl-[1-(4-chlorophenyl)sulfonylcyclopropyl]methanone is O=C(N1CCCCCC1)C1(S(=O)(=O)c2ccc(Cl)cc2)CC1.
What is the InChIKey of azepan-1-yl-[1-(4-chlorophenyl)sulfonylcyclopropyl]methanone?
The InChIKey is FEZJMBRPLSJVFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20ClNO3S/c17-13-5-7-14(8-6-13)22(20,21)16(9-10-16)15(19)18-11-3-1-2-4-12-18/h5-8H,1-4,9-12H2.
What are the key properties of azepan-1-yl-[1-(4-chlorophenyl)sulfonylcyclopropyl]methanone?
azepan-1-yl-[1-(4-chlorophenyl)sulfonylcyclopropyl]methanone has a molecular weight of 341.86 g/mol, XLogP of 3.05, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for azepan-1-yl-[1-(4-chlorophenyl)sulfonylcyclopropyl]methanone is sourced from PubChem (CID 3474446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).