1-[4-(2,5-dimethoxy-4-methylphenyl)sulfonyl-1,4-diazepan-1-yl]propan-1-one

C17H26N2O5S — CID 110796597

IUPAC1-[4-(2,5-dimethoxy-4-methylphenyl)sulfonyl-1,4-diazepan-1-yl]propan-1-one
SMILESCCC(=O)N1CCCN(S(=O)(=O)c2cc(OC)c(C)cc2OC)CC1
InChIInChI=1S/C17H26N2O5S/c1-5-17(20)18-7-6-8-19(10-9-18)25(21,22)16-12-14(23-3)13(2)11-15(16)24-4/h11-12H,5-10H2,1-4H3
InChIKeyWCHJADRPZARLNC-UHFFFAOYSA-N
MW370.47 g/mol
LogP1.65
Rot. Bonds5

About 1-[4-(2,5-dimethoxy-4-methylphenyl)sulfonyl-1,4-diazepan-1-yl]propan-1-one

1-[4-(2,5-dimethoxy-4-methylphenyl)sulfonyl-1,4-diazepan-1-yl]propan-1-one (PubChem CID 110796597) has the molecular formula C17H26N2O5S and a molecular weight of 370.47 g/mol. Its IUPAC name is 1-[4-(2,5-dimethoxy-4-methylphenyl)sulfonyl-1,4-diazepan-1-yl]propan-1-one.

Molecular Properties

Compound Name1-[4-(2,5-dimethoxy-4-methylphenyl)sulfonyl-1,4-diazepan-1-yl]propan-1-one
PubChem CID110796597
Molecular FormulaC17H26N2O5S
Molecular Weight370.47 g/mol
Exact Mass370.16
IUPAC Name1-[4-(2,5-dimethoxy-4-methylphenyl)sulfonyl-1,4-diazepan-1-yl]propan-1-one
SMILESCCC(=O)N1CCCN(S(=O)(=O)c2cc(OC)c(C)cc2OC)CC1
InChIInChI=1S/C17H26N2O5S/c1-5-17(20)18-7-6-8-19(10-9-18)25(21,22)16-12-14(23-3)13(2)11-15(16)24-4/h11-12H,5-10H2,1-4H3
InChIKeyWCHJADRPZARLNC-UHFFFAOYSA-N
XLogP1.65
TPSA76.15 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.47
LogP ≤ 51.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

1-[4-(2,5-dimethoxy-4-methylphenyl)sulfonylpiperazin-1-yl]propan-1-one
CID 110817224
1-[4-(5-chloro-4-methoxy-2-methylphenyl)sulfonyl-1,4-diazepan-1-yl]propan-1-one
CID 110796584
1-[4-(2-methoxy-4,5-dimethylphenyl)sulfonylpiperazin-1-yl]pentan-1-one
CID 110817640
1-[4-(3,4-dimethoxyphenyl)sulfonyl-1,4-diazepan-1-yl]propan-1-one
CID 110796516
1-(2,5-dimethoxy-4-methylphenyl)sulfonyl-4-methylpiperazine
CID 6458543
1-[4-(2-methoxy-4-propan-2-ylphenyl)sulfonylpiperazin-1-yl]propan-1-one
CID 110817219
1-[4-[2-(4,5-dimethoxy-2-methylphenyl)acetyl]-1,4-diazepan-1-yl]propan-1-one
CID 110805906
1-(2-methoxy-4,5-dimethylphenyl)sulfonylpiperidine
CID 778428
1-[4-(2-methoxy-4,5-dimethylphenyl)sulfonylpiperazin-1-yl]-3-(4-methylphenyl)propan-1-one
CID 108569767
ethyl 4-(4-chloro-2,5-dimethoxyphenyl)sulfonylpiperazine-1-carboxylate
CID 35202543
cyclohexyl-[4-(2-methoxy-4,5-dimethylphenyl)sulfonylpiperazin-1-yl]methanone
CID 110347022
1-(4-methoxy-2,5-dimethylphenyl)sulfonylpiperidine
CID 801464

Frequently Asked Questions

What is the IUPAC name of 1-[4-(2,5-dimethoxy-4-methylphenyl)sulfonyl-1,4-diazepan-1-yl]propan-1-one?
The IUPAC name of 1-[4-(2,5-dimethoxy-4-methylphenyl)sulfonyl-1,4-diazepan-1-yl]propan-1-one (CID 110796597) is 1-[4-(2,5-dimethoxy-4-methylphenyl)sulfonyl-1,4-diazepan-1-yl]propan-1-one.
What is the SMILES notation for 1-[4-(2,5-dimethoxy-4-methylphenyl)sulfonyl-1,4-diazepan-1-yl]propan-1-one?
The canonical SMILES for 1-[4-(2,5-dimethoxy-4-methylphenyl)sulfonyl-1,4-diazepan-1-yl]propan-1-one is CCC(=O)N1CCCN(S(=O)(=O)c2cc(OC)c(C)cc2OC)CC1.
What is the InChIKey of 1-[4-(2,5-dimethoxy-4-methylphenyl)sulfonyl-1,4-diazepan-1-yl]propan-1-one?
The InChIKey is WCHJADRPZARLNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26N2O5S/c1-5-17(20)18-7-6-8-19(10-9-18)25(21,22)16-12-14(23-3)13(2)11-15(16)24-4/h11-12H,5-10H2,1-4H3.
What are the key properties of 1-[4-(2,5-dimethoxy-4-methylphenyl)sulfonyl-1,4-diazepan-1-yl]propan-1-one?
1-[4-(2,5-dimethoxy-4-methylphenyl)sulfonyl-1,4-diazepan-1-yl]propan-1-one has a molecular weight of 370.47 g/mol, XLogP of 1.65, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(2,5-dimethoxy-4-methylphenyl)sulfonyl-1,4-diazepan-1-yl]propan-1-one is sourced from PubChem (CID 110796597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).