2-(3-chlorophenyl)sulfanyl-1-(1,4-diazepan-1-yl)ethanone

C13H17ClN2OS — CID 62647379

IUPAC2-(3-chlorophenyl)sulfanyl-1-(1,4-diazepan-1-yl)ethanone
SMILESO=C(CSc1cccc(Cl)c1)N1CCCNCC1
InChIInChI=1S/C13H17ClN2OS/c14-11-3-1-4-12(9-11)18-10-13(17)16-7-2-5-15-6-8-16/h1,3-4,9,15H,2,5-8,10H2
InChIKeyKEGNRNWYBJZCBT-UHFFFAOYSA-N
MW284.81 g/mol
LogP2.25
Rot. Bonds3

About 2-(3-chlorophenyl)sulfanyl-1-(1,4-diazepan-1-yl)ethanone

2-(3-chlorophenyl)sulfanyl-1-(1,4-diazepan-1-yl)ethanone (PubChem CID 62647379) has the molecular formula C13H17ClN2OS and a molecular weight of 284.81 g/mol. Its IUPAC name is 2-(3-chlorophenyl)sulfanyl-1-(1,4-diazepan-1-yl)ethanone.

Molecular Properties

Compound Name2-(3-chlorophenyl)sulfanyl-1-(1,4-diazepan-1-yl)ethanone
PubChem CID62647379
Molecular FormulaC13H17ClN2OS
Molecular Weight284.81 g/mol
Exact Mass284.08
IUPAC Name2-(3-chlorophenyl)sulfanyl-1-(1,4-diazepan-1-yl)ethanone
SMILESO=C(CSc1cccc(Cl)c1)N1CCCNCC1
InChIInChI=1S/C13H17ClN2OS/c14-11-3-1-4-12(9-11)18-10-13(17)16-7-2-5-15-6-8-16/h1,3-4,9,15H,2,5-8,10H2
InChIKeyKEGNRNWYBJZCBT-UHFFFAOYSA-N
XLogP2.25
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.81
LogP ≤ 52.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-(3-chloroanilino)-1-(1,4-diazepan-1-yl)ethanone
CID 142710170
2-(4-amino-3-fluorophenyl)sulfanyl-1-(1,4-diazepan-1-yl)ethanone
CID 79141493
2-[(4-chlorophenyl)-phenylmethyl]sulfanyl-1-(1,4-diazepan-1-yl)ethanone;hydrochloride
CID 119414300
5-[2-(azetidin-1-yl)-2-oxoethyl]sulfanyl-2-chlorobenzoic acid
CID 113371637
1-(azepan-1-yl)-2-(2,6-dichlorophenyl)sulfanylethanone
CID 112778036
3-chloro-N-[2-[2-(1,4-diazepan-1-yl)-2-oxoethyl]phenyl]benzamide
CID 23908069
2-(3-acetylphenyl)sulfanyl-1-(azepan-1-yl)ethanone
CID 64663107
3-[4-[(3-chlorophenyl)methyl]piperazin-1-yl]-1-piperazin-1-ylpropan-1-one;dihydrochloride
CID 120982286
[2-(3-chlorophenyl)cyclopropyl]-(1,4-diazepan-1-yl)methanone
CID 119415861
2-(3,4-difluorophenyl)sulfanyl-1-pyrrolidin-1-ylethanone
CID 51073254
1,4-diazepan-1-yl-(2,6-dichlorophenyl)methanone;hydrochloride
CID 119417664
2-(2,4-dichlorophenyl)-1-piperazin-1-ylethanone
CID 14964763

Frequently Asked Questions

What is the IUPAC name of 2-(3-chlorophenyl)sulfanyl-1-(1,4-diazepan-1-yl)ethanone?
The IUPAC name of 2-(3-chlorophenyl)sulfanyl-1-(1,4-diazepan-1-yl)ethanone (CID 62647379) is 2-(3-chlorophenyl)sulfanyl-1-(1,4-diazepan-1-yl)ethanone.
What is the SMILES notation for 2-(3-chlorophenyl)sulfanyl-1-(1,4-diazepan-1-yl)ethanone?
The canonical SMILES for 2-(3-chlorophenyl)sulfanyl-1-(1,4-diazepan-1-yl)ethanone is O=C(CSc1cccc(Cl)c1)N1CCCNCC1.
What is the InChIKey of 2-(3-chlorophenyl)sulfanyl-1-(1,4-diazepan-1-yl)ethanone?
The InChIKey is KEGNRNWYBJZCBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17ClN2OS/c14-11-3-1-4-12(9-11)18-10-13(17)16-7-2-5-15-6-8-16/h1,3-4,9,15H,2,5-8,10H2.
What are the key properties of 2-(3-chlorophenyl)sulfanyl-1-(1,4-diazepan-1-yl)ethanone?
2-(3-chlorophenyl)sulfanyl-1-(1,4-diazepan-1-yl)ethanone has a molecular weight of 284.81 g/mol, XLogP of 2.25, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-chlorophenyl)sulfanyl-1-(1,4-diazepan-1-yl)ethanone is sourced from PubChem (CID 62647379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).