1-[4-(2-methoxyphenyl)sulfonyl-1,4-diazepan-1-yl]pentan-1-one

C17H26N2O4S — CID 110797287

IUPAC1-[4-(2-methoxyphenyl)sulfonyl-1,4-diazepan-1-yl]pentan-1-one
SMILESCCCCC(=O)N1CCCN(S(=O)(=O)c2ccccc2OC)CC1
InChIInChI=1S/C17H26N2O4S/c1-3-4-10-17(20)18-11-7-12-19(14-13-18)24(21,22)16-9-6-5-8-15(16)23-2/h5-6,8-9H,3-4,7,10-14H2,1-2H3
InChIKeyMTKRVKDKTGXISJ-UHFFFAOYSA-N
MW354.47 g/mol
LogP2.11
Rot. Bonds6

About 1-[4-(2-methoxyphenyl)sulfonyl-1,4-diazepan-1-yl]pentan-1-one

1-[4-(2-methoxyphenyl)sulfonyl-1,4-diazepan-1-yl]pentan-1-one (PubChem CID 110797287) has the molecular formula C17H26N2O4S and a molecular weight of 354.47 g/mol. Its IUPAC name is 1-[4-(2-methoxyphenyl)sulfonyl-1,4-diazepan-1-yl]pentan-1-one.

Molecular Properties

Compound Name1-[4-(2-methoxyphenyl)sulfonyl-1,4-diazepan-1-yl]pentan-1-one
PubChem CID110797287
Molecular FormulaC17H26N2O4S
Molecular Weight354.47 g/mol
Exact Mass354.16
IUPAC Name1-[4-(2-methoxyphenyl)sulfonyl-1,4-diazepan-1-yl]pentan-1-one
SMILESCCCCC(=O)N1CCCN(S(=O)(=O)c2ccccc2OC)CC1
InChIInChI=1S/C17H26N2O4S/c1-3-4-10-17(20)18-11-7-12-19(14-13-18)24(21,22)16-9-6-5-8-15(16)23-2/h5-6,8-9H,3-4,7,10-14H2,1-2H3
InChIKeyMTKRVKDKTGXISJ-UHFFFAOYSA-N
XLogP2.11
TPSA66.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.47
LogP ≤ 52.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-ethylsulfonyl-4-(2-methoxyphenyl)sulfonyl-1,4-diazepane
CID 110799657
2-[4-(2-methoxyphenyl)sulfonylpiperazin-1-yl]-1-pyrrolidin-1-ylethanone
CID 71902438
1-[4-(2-methoxy-4,5-dimethylphenyl)sulfonylpiperazin-1-yl]pentan-1-one
CID 110817640
2-[4-(2-methoxyphenyl)sulfonylpiperazin-1-yl]-1-piperidin-1-ylethanone
CID 55447305
1-[4-(2-methoxyphenyl)sulfonylpiperazin-1-yl]ethanone
CID 47104113
1-[4-(2-methoxyphenyl)sulfonylpiperazin-1-yl]-2-phenylethanone
CID 110818318
1-[4-(4-fluorophenyl)sulfonyl-1,4-diazepan-1-yl]pentan-1-one
CID 110797246
1-[4-(3-methylphenyl)sulfonyl-1,4-diazepan-1-yl]pentan-1-one
CID 110797265
1-[4-(5-fluoro-2-methoxyphenyl)sulfonylpiperazin-1-yl]butan-1-one
CID 110817351
1-[4-(3-chloro-4-methoxyphenyl)sulfonylpiperazin-1-yl]pentan-1-one
CID 110817644
[4-(2-methoxyphenyl)sulfonylpiperazin-1-yl]-(1H-pyrrol-2-yl)methanone
CID 110805410
1-[4-[(2-methylphenyl)methylsulfonyl]-1,4-diazepan-1-yl]pentan-1-one
CID 110797268

Frequently Asked Questions

What is the IUPAC name of 1-[4-(2-methoxyphenyl)sulfonyl-1,4-diazepan-1-yl]pentan-1-one?
The IUPAC name of 1-[4-(2-methoxyphenyl)sulfonyl-1,4-diazepan-1-yl]pentan-1-one (CID 110797287) is 1-[4-(2-methoxyphenyl)sulfonyl-1,4-diazepan-1-yl]pentan-1-one.
What is the SMILES notation for 1-[4-(2-methoxyphenyl)sulfonyl-1,4-diazepan-1-yl]pentan-1-one?
The canonical SMILES for 1-[4-(2-methoxyphenyl)sulfonyl-1,4-diazepan-1-yl]pentan-1-one is CCCCC(=O)N1CCCN(S(=O)(=O)c2ccccc2OC)CC1.
What is the InChIKey of 1-[4-(2-methoxyphenyl)sulfonyl-1,4-diazepan-1-yl]pentan-1-one?
The InChIKey is MTKRVKDKTGXISJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26N2O4S/c1-3-4-10-17(20)18-11-7-12-19(14-13-18)24(21,22)16-9-6-5-8-15(16)23-2/h5-6,8-9H,3-4,7,10-14H2,1-2H3.
What are the key properties of 1-[4-(2-methoxyphenyl)sulfonyl-1,4-diazepan-1-yl]pentan-1-one?
1-[4-(2-methoxyphenyl)sulfonyl-1,4-diazepan-1-yl]pentan-1-one has a molecular weight of 354.47 g/mol, XLogP of 2.11, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(2-methoxyphenyl)sulfonyl-1,4-diazepan-1-yl]pentan-1-one is sourced from PubChem (CID 110797287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).