1-[4-(3-methylphenyl)sulfonyl-1,4-diazepan-1-yl]pentan-1-one

C17H26N2O3S — CID 110797265

IUPAC1-[4-(3-methylphenyl)sulfonyl-1,4-diazepan-1-yl]pentan-1-one
SMILESCCCCC(=O)N1CCCN(S(=O)(=O)c2cccc(C)c2)CC1
InChIInChI=1S/C17H26N2O3S/c1-3-4-9-17(20)18-10-6-11-19(13-12-18)23(21,22)16-8-5-7-15(2)14-16/h5,7-8,14H,3-4,6,9-13H2,1-2H3
InChIKeyZABVFEQNUKULBL-UHFFFAOYSA-N
MW338.47 g/mol
LogP2.41
Rot. Bonds5

About 1-[4-(3-methylphenyl)sulfonyl-1,4-diazepan-1-yl]pentan-1-one

1-[4-(3-methylphenyl)sulfonyl-1,4-diazepan-1-yl]pentan-1-one (PubChem CID 110797265) has the molecular formula C17H26N2O3S and a molecular weight of 338.47 g/mol. Its IUPAC name is 1-[4-(3-methylphenyl)sulfonyl-1,4-diazepan-1-yl]pentan-1-one.

Molecular Properties

Compound Name1-[4-(3-methylphenyl)sulfonyl-1,4-diazepan-1-yl]pentan-1-one
PubChem CID110797265
Molecular FormulaC17H26N2O3S
Molecular Weight338.47 g/mol
Exact Mass338.17
IUPAC Name1-[4-(3-methylphenyl)sulfonyl-1,4-diazepan-1-yl]pentan-1-one
SMILESCCCCC(=O)N1CCCN(S(=O)(=O)c2cccc(C)c2)CC1
InChIInChI=1S/C17H26N2O3S/c1-3-4-9-17(20)18-10-6-11-19(13-12-18)23(21,22)16-8-5-7-15(2)14-16/h5,7-8,14H,3-4,6,9-13H2,1-2H3
InChIKeyZABVFEQNUKULBL-UHFFFAOYSA-N
XLogP2.41
TPSA57.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.47
LogP ≤ 52.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

1-[4-(3-nitrophenyl)sulfonyl-1,4-diazepan-1-yl]pentan-1-one
CID 110797282
1-[4-(3-fluorophenyl)sulfonylpiperazin-1-yl]pentan-1-one
CID 78781800
1-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]pentan-1-one
CID 17191316
1-[4-(4-fluorophenyl)sulfonyl-1,4-diazepan-1-yl]pentan-1-one
CID 110797246
1-[4-[3-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]pentan-1-one
CID 78780067
1-[4-(3,4-difluorophenyl)sulfonylpiperazin-1-yl]pentan-1-one
CID 78780026
1-(4-butylsulfonyl-1,4-diazepan-1-yl)-2-(3-methylphenyl)ethanone
CID 110799532
cyclobutyl-[4-(3-methylphenyl)sulfonyl-1,4-diazepan-1-yl]methanone
CID 110799404
1-[4-(3-chlorophenyl)sulfonyl-1,4-diazepan-1-yl]propan-1-one
CID 110796550
3-(4-fluorophenyl)-1-[4-(3-methylphenyl)sulfonylpiperazin-1-yl]propan-1-one
CID 110421823
1-[4-(4-fluoro-3-methylphenyl)sulfonyl-1,4-diazepan-1-yl]butan-1-one
CID 110796728
phenyl 4-(3-methylphenyl)sulfonyl-1,4-diazepane-1-carboxylate
CID 110799319

Frequently Asked Questions

What is the IUPAC name of 1-[4-(3-methylphenyl)sulfonyl-1,4-diazepan-1-yl]pentan-1-one?
The IUPAC name of 1-[4-(3-methylphenyl)sulfonyl-1,4-diazepan-1-yl]pentan-1-one (CID 110797265) is 1-[4-(3-methylphenyl)sulfonyl-1,4-diazepan-1-yl]pentan-1-one.
What is the SMILES notation for 1-[4-(3-methylphenyl)sulfonyl-1,4-diazepan-1-yl]pentan-1-one?
The canonical SMILES for 1-[4-(3-methylphenyl)sulfonyl-1,4-diazepan-1-yl]pentan-1-one is CCCCC(=O)N1CCCN(S(=O)(=O)c2cccc(C)c2)CC1.
What is the InChIKey of 1-[4-(3-methylphenyl)sulfonyl-1,4-diazepan-1-yl]pentan-1-one?
The InChIKey is ZABVFEQNUKULBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26N2O3S/c1-3-4-9-17(20)18-10-6-11-19(13-12-18)23(21,22)16-8-5-7-15(2)14-16/h5,7-8,14H,3-4,6,9-13H2,1-2H3.
What are the key properties of 1-[4-(3-methylphenyl)sulfonyl-1,4-diazepan-1-yl]pentan-1-one?
1-[4-(3-methylphenyl)sulfonyl-1,4-diazepan-1-yl]pentan-1-one has a molecular weight of 338.47 g/mol, XLogP of 2.41, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(3-methylphenyl)sulfonyl-1,4-diazepan-1-yl]pentan-1-one is sourced from PubChem (CID 110797265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).