[4-(6-tert-butylsulfonyl-3-pyridinyl)-1,4-diazepan-1-yl]-(3-chlorophenyl)methanone

C21H26ClN3O3S — CID 133360122

IUPAC[4-(6-tert-butylsulfonyl-3-pyridinyl)-1,4-diazepan-1-yl]-(3-chlorophenyl)methanone
SMILESCC(C)(C)S(=O)(=O)c1ccc(N2CCCN(C(=O)c3cccc(Cl)c3)CC2)cn1
InChIInChI=1S/C21H26ClN3O3S/c1-21(2,3)29(27,28)19-9-8-18(15-23-19)24-10-5-11-25(13-12-24)20(26)16-6-4-7-17(22)14-16/h4,6-9,14-15H,5,10-13H2,1-3H3
InChIKeyQVSKCTRBWVWKOE-UHFFFAOYSA-N
MW435.98 g/mol
LogP3.66
Rot. Bonds3

About [4-(6-tert-butylsulfonyl-3-pyridinyl)-1,4-diazepan-1-yl]-(3-chlorophenyl)methanone

[4-(6-tert-butylsulfonyl-3-pyridinyl)-1,4-diazepan-1-yl]-(3-chlorophenyl)methanone (PubChem CID 133360122) has the molecular formula C21H26ClN3O3S and a molecular weight of 435.98 g/mol. Its IUPAC name is [4-(6-tert-butylsulfonyl-3-pyridinyl)-1,4-diazepan-1-yl]-(3-chlorophenyl)methanone.

Molecular Properties

Compound Name[4-(6-tert-butylsulfonyl-3-pyridinyl)-1,4-diazepan-1-yl]-(3-chlorophenyl)methanone
PubChem CID133360122
Molecular FormulaC21H26ClN3O3S
Molecular Weight435.98 g/mol
Exact Mass435.14
IUPAC Name[4-(6-tert-butylsulfonyl-3-pyridinyl)-1,4-diazepan-1-yl]-(3-chlorophenyl)methanone
SMILESCC(C)(C)S(=O)(=O)c1ccc(N2CCCN(C(=O)c3cccc(Cl)c3)CC2)cn1
InChIInChI=1S/C21H26ClN3O3S/c1-21(2,3)29(27,28)19-9-8-18(15-23-19)24-10-5-11-25(13-12-24)20(26)16-6-4-7-17(22)14-16/h4,6-9,14-15H,5,10-13H2,1-3H3
InChIKeyQVSKCTRBWVWKOE-UHFFFAOYSA-N
XLogP3.66
TPSA70.58 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.98
LogP ≤ 53.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze [4-(6-tert-butylsulfonyl-3-pyridinyl)-1,4-diazepan-1-yl]-(3-chlorophenyl)methanone with MolForge

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Related Compounds

[4-(6-tert-butylsulfonyl-3-pyridinyl)piperazin-1-yl]-(3-chlorophenyl)methanone
CID 133373456
[4-(6-tert-butylsulfonyl-3-pyridinyl)-1,4-diazepan-1-yl]-(2-fluorophenyl)methanone
CID 133373545
[3-[4-(3-chlorophenyl)piperazine-1-carbonyl]phenyl]-[4-(3-chlorophenyl)piperazin-1-yl]methanone
CID 1069884
[1-(6-tert-butylsulfonyl-3-pyridinyl)piperidin-4-yl]-(4-chlorophenyl)methanone
CID 133360026
[4-(3-chlorophenyl)piperazin-1-yl]-(2-methylpyrimidin-5-yl)methanone
CID 96588883
[4-(4-bromo-3-methylphenyl)piperazin-1-yl]-(3-chlorophenyl)methanone
CID 113079578
4-(3-chlorobenzoyl)-N-(2,2-dimethylpropyl)-1,4-diazepane-1-carboxamide
CID 110811621
[2-(azepan-1-yl)-4-pyridinyl]-[4-(3-chlorophenyl)piperazin-1-yl]methanone
CID 109174449
(3-chlorophenyl)-[4-(3-ethyl-1,2,4-thiadiazol-5-yl)-1,4-diazepan-1-yl]methanone
CID 133328581
5-[4-(3-chlorobenzoyl)piperazin-1-yl]-1H-pyridin-2-one
CID 110735948
(3-aminophenyl)-[4-(3-chlorobenzoyl)-1,4-diazepan-1-yl]methanone;hydrochloride
CID 119747861
[4-(3-chlorophenyl)piperazin-1-yl]-(5-morpholin-4-yl-2-pyridinyl)methanone
CID 109184792

Frequently Asked Questions

What is the IUPAC name of [4-(6-tert-butylsulfonyl-3-pyridinyl)-1,4-diazepan-1-yl]-(3-chlorophenyl)methanone?
The IUPAC name of [4-(6-tert-butylsulfonyl-3-pyridinyl)-1,4-diazepan-1-yl]-(3-chlorophenyl)methanone (CID 133360122) is [4-(6-tert-butylsulfonyl-3-pyridinyl)-1,4-diazepan-1-yl]-(3-chlorophenyl)methanone.
What is the SMILES notation for [4-(6-tert-butylsulfonyl-3-pyridinyl)-1,4-diazepan-1-yl]-(3-chlorophenyl)methanone?
The canonical SMILES for [4-(6-tert-butylsulfonyl-3-pyridinyl)-1,4-diazepan-1-yl]-(3-chlorophenyl)methanone is CC(C)(C)S(=O)(=O)c1ccc(N2CCCN(C(=O)c3cccc(Cl)c3)CC2)cn1.
What is the InChIKey of [4-(6-tert-butylsulfonyl-3-pyridinyl)-1,4-diazepan-1-yl]-(3-chlorophenyl)methanone?
The InChIKey is QVSKCTRBWVWKOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26ClN3O3S/c1-21(2,3)29(27,28)19-9-8-18(15-23-19)24-10-5-11-25(13-12-24)20(26)16-6-4-7-17(22)14-16/h4,6-9,14-15H,5,10-13H2,1-3H3.
What are the key properties of [4-(6-tert-butylsulfonyl-3-pyridinyl)-1,4-diazepan-1-yl]-(3-chlorophenyl)methanone?
[4-(6-tert-butylsulfonyl-3-pyridinyl)-1,4-diazepan-1-yl]-(3-chlorophenyl)methanone has a molecular weight of 435.98 g/mol, XLogP of 3.66, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(6-tert-butylsulfonyl-3-pyridinyl)-1,4-diazepan-1-yl]-(3-chlorophenyl)methanone is sourced from PubChem (CID 133360122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).