1-[4-(4-propan-2-yloxyphenyl)sulfonyl-1,4-diazepan-1-yl]propan-1-one

C17H26N2O4S — CID 110796548

IUPAC1-[4-(4-propan-2-yloxyphenyl)sulfonyl-1,4-diazepan-1-yl]propan-1-one
SMILESCCC(=O)N1CCCN(S(=O)(=O)c2ccc(OC(C)C)cc2)CC1
InChIInChI=1S/C17H26N2O4S/c1-4-17(20)18-10-5-11-19(13-12-18)24(21,22)16-8-6-15(7-9-16)23-14(2)3/h6-9,14H,4-5,10-13H2,1-3H3
InChIKeyVRILITRJRQVTAI-UHFFFAOYSA-N
MW354.47 g/mol
LogP2.11
Rot. Bonds5

About 1-[4-(4-propan-2-yloxyphenyl)sulfonyl-1,4-diazepan-1-yl]propan-1-one

1-[4-(4-propan-2-yloxyphenyl)sulfonyl-1,4-diazepan-1-yl]propan-1-one (PubChem CID 110796548) has the molecular formula C17H26N2O4S and a molecular weight of 354.47 g/mol. Its IUPAC name is 1-[4-(4-propan-2-yloxyphenyl)sulfonyl-1,4-diazepan-1-yl]propan-1-one.

Molecular Properties

Compound Name1-[4-(4-propan-2-yloxyphenyl)sulfonyl-1,4-diazepan-1-yl]propan-1-one
PubChem CID110796548
Molecular FormulaC17H26N2O4S
Molecular Weight354.47 g/mol
Exact Mass354.16
IUPAC Name1-[4-(4-propan-2-yloxyphenyl)sulfonyl-1,4-diazepan-1-yl]propan-1-one
SMILESCCC(=O)N1CCCN(S(=O)(=O)c2ccc(OC(C)C)cc2)CC1
InChIInChI=1S/C17H26N2O4S/c1-4-17(20)18-10-5-11-19(13-12-18)24(21,22)16-8-6-15(7-9-16)23-14(2)3/h6-9,14H,4-5,10-13H2,1-3H3
InChIKeyVRILITRJRQVTAI-UHFFFAOYSA-N
XLogP2.11
TPSA66.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
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

Analyze 1-[4-(4-propan-2-yloxyphenyl)sulfonyl-1,4-diazepan-1-yl]propan-1-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-[4-(4-bromophenyl)sulfonyl-1,4-diazepan-1-yl]propan-1-one
CID 61060326
1-[4-(4-ethoxyphenyl)sulfonylpiperazin-1-yl]propan-1-one
CID 78780224
N-propan-2-yl-4-(4-propan-2-yloxyphenyl)sulfonylpiperazine-1-carboxamide
CID 110811202
1-(4-methylsulfonyl-1,4-diazepan-1-yl)-2-(4-propan-2-yloxyphenyl)ethanone
CID 110809986
1-[4-(3-chloro-4-propan-2-yloxyphenyl)sulfonylpiperazin-1-yl]propan-1-one
CID 110817215
1-[4-(4-ethoxyphenyl)sulfonyl-1,4-diazepan-1-yl]butan-1-one
CID 110796761
1-[4-(3,4-dimethoxyphenyl)sulfonyl-1,4-diazepan-1-yl]propan-1-one
CID 110796516
5-[(4-propanoyl-1,4-diazepan-1-yl)sulfonyl]-1H-pyridin-2-one
CID 61042486
1-[4-(4-propan-2-ylphenyl)sulfonyl-1,4-diazepan-1-yl]butan-1-one
CID 110796726
[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]-(4-propan-2-yloxyphenyl)methanone
CID 2664177
3-methyl-1-[4-(4-propylphenyl)sulfonyl-1,4-diazepan-1-yl]butan-1-one
CID 110797428
1-[4-(benzenesulfonyl)-1,4-diazepan-1-yl]-3-methylbutan-1-one
CID 110797383

Frequently Asked Questions

What is the IUPAC name of 1-[4-(4-propan-2-yloxyphenyl)sulfonyl-1,4-diazepan-1-yl]propan-1-one?
The IUPAC name of 1-[4-(4-propan-2-yloxyphenyl)sulfonyl-1,4-diazepan-1-yl]propan-1-one (CID 110796548) is 1-[4-(4-propan-2-yloxyphenyl)sulfonyl-1,4-diazepan-1-yl]propan-1-one.
What is the SMILES notation for 1-[4-(4-propan-2-yloxyphenyl)sulfonyl-1,4-diazepan-1-yl]propan-1-one?
The canonical SMILES for 1-[4-(4-propan-2-yloxyphenyl)sulfonyl-1,4-diazepan-1-yl]propan-1-one is CCC(=O)N1CCCN(S(=O)(=O)c2ccc(OC(C)C)cc2)CC1.
What is the InChIKey of 1-[4-(4-propan-2-yloxyphenyl)sulfonyl-1,4-diazepan-1-yl]propan-1-one?
The InChIKey is VRILITRJRQVTAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26N2O4S/c1-4-17(20)18-10-5-11-19(13-12-18)24(21,22)16-8-6-15(7-9-16)23-14(2)3/h6-9,14H,4-5,10-13H2,1-3H3.
What are the key properties of 1-[4-(4-propan-2-yloxyphenyl)sulfonyl-1,4-diazepan-1-yl]propan-1-one?
1-[4-(4-propan-2-yloxyphenyl)sulfonyl-1,4-diazepan-1-yl]propan-1-one has a molecular weight of 354.47 g/mol, XLogP of 2.11, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(4-propan-2-yloxyphenyl)sulfonyl-1,4-diazepan-1-yl]propan-1-one is sourced from PubChem (CID 110796548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).