4-oxo-4-[4-(2-phenylbutanoyl)-1,4-diazepan-1-yl]butane-1-sulfonamide

C19H29N3O4S — CID 134700436

IUPAC4-oxo-4-[4-(2-phenylbutanoyl)-1,4-diazepan-1-yl]butane-1-sulfonamide
SMILESCCC(C(=O)N1CCCN(C(=O)CCCS(N)(=O)=O)CC1)c1ccccc1
InChIInChI=1S/C19H29N3O4S/c1-2-17(16-8-4-3-5-9-16)19(24)22-12-7-11-21(13-14-22)18(23)10-6-15-27(20,25)26/h3-5,8-9,17H,2,6-7,10-15H2,1H3,(H2,20,25,26)
InChIKeyIJOMZVNTQWJLBN-UHFFFAOYSA-N
MW395.53 g/mol
LogP1.31
Rot. Bonds7

About 4-oxo-4-[4-(2-phenylbutanoyl)-1,4-diazepan-1-yl]butane-1-sulfonamide

4-oxo-4-[4-(2-phenylbutanoyl)-1,4-diazepan-1-yl]butane-1-sulfonamide (PubChem CID 134700436) has the molecular formula C19H29N3O4S and a molecular weight of 395.53 g/mol. Its IUPAC name is 4-oxo-4-[4-(2-phenylbutanoyl)-1,4-diazepan-1-yl]butane-1-sulfonamide.

Molecular Properties

Compound Name4-oxo-4-[4-(2-phenylbutanoyl)-1,4-diazepan-1-yl]butane-1-sulfonamide
PubChem CID134700436
Molecular FormulaC19H29N3O4S
Molecular Weight395.53 g/mol
Exact Mass395.19
IUPAC Name4-oxo-4-[4-(2-phenylbutanoyl)-1,4-diazepan-1-yl]butane-1-sulfonamide
SMILESCCC(C(=O)N1CCCN(C(=O)CCCS(N)(=O)=O)CC1)c1ccccc1
InChIInChI=1S/C19H29N3O4S/c1-2-17(16-8-4-3-5-9-16)19(24)22-12-7-11-21(13-14-22)18(23)10-6-15-27(20,25)26/h3-5,8-9,17H,2,6-7,10-15H2,1H3,(H2,20,25,26)
InChIKeyIJOMZVNTQWJLBN-UHFFFAOYSA-N
XLogP1.31
TPSA100.78 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.53
LogP ≤ 51.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 4-oxo-4-[4-(2-phenylbutanoyl)-1,4-diazepan-1-yl]butane-1-sulfonamide with MolForge

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Related Compounds

1-(4-methyl-1,4-diazepan-1-yl)-2-phenylbutan-1-one
CID 6467944
(2S)-1-(4-methylsulfonylpiperazin-1-yl)-2-phenylbutan-1-one
CID 1246525
1-[4-(2-aminoethyl)-1,4-diazepan-1-yl]-2-phenylbutan-1-one
CID 43251729
4-[4-(2-methylpropyl)-1,4-diazepan-1-yl]-4-oxobutane-1-sulfonamide
CID 56743548
2-ethyl-1-[4-(4-phenoxybutanoyl)-1,4-diazepan-1-yl]butan-1-one
CID 108547004
4-(2-phenylpentanoyl)piperazine-1-sulfonamide
CID 56786878
1-(4-cyclopropylidenepiperidin-1-yl)-2-phenylbutan-1-one
CID 121186844
(2S)-1-morpholin-4-yl-2-phenylbutan-1-one
CID 670056
1-(4-hydroxy-4-methylazepan-1-yl)-2-phenylbutan-1-one
CID 107406380
(2R)-1-[4-[(S)-(4-bromophenyl)-phenylmethyl]piperazin-1-yl]-2-phenylbutan-1-one
CID 92769934
(2R)-2-phenyl-1-[4-(2-pyrazol-1-ylethyl)-1,4-diazepan-1-yl]butan-1-one
CID 95985415
2-phenyl-1-(4-pyrimidin-2-ylpiperazin-1-yl)butan-1-one
CID 2970650

Frequently Asked Questions

What is the IUPAC name of 4-oxo-4-[4-(2-phenylbutanoyl)-1,4-diazepan-1-yl]butane-1-sulfonamide?
The IUPAC name of 4-oxo-4-[4-(2-phenylbutanoyl)-1,4-diazepan-1-yl]butane-1-sulfonamide (CID 134700436) is 4-oxo-4-[4-(2-phenylbutanoyl)-1,4-diazepan-1-yl]butane-1-sulfonamide.
What is the SMILES notation for 4-oxo-4-[4-(2-phenylbutanoyl)-1,4-diazepan-1-yl]butane-1-sulfonamide?
The canonical SMILES for 4-oxo-4-[4-(2-phenylbutanoyl)-1,4-diazepan-1-yl]butane-1-sulfonamide is CCC(C(=O)N1CCCN(C(=O)CCCS(N)(=O)=O)CC1)c1ccccc1.
What is the InChIKey of 4-oxo-4-[4-(2-phenylbutanoyl)-1,4-diazepan-1-yl]butane-1-sulfonamide?
The InChIKey is IJOMZVNTQWJLBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H29N3O4S/c1-2-17(16-8-4-3-5-9-16)19(24)22-12-7-11-21(13-14-22)18(23)10-6-15-27(20,25)26/h3-5,8-9,17H,2,6-7,10-15H2,1H3,(H2,20,25,26).
What are the key properties of 4-oxo-4-[4-(2-phenylbutanoyl)-1,4-diazepan-1-yl]butane-1-sulfonamide?
4-oxo-4-[4-(2-phenylbutanoyl)-1,4-diazepan-1-yl]butane-1-sulfonamide has a molecular weight of 395.53 g/mol, XLogP of 1.31, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-oxo-4-[4-(2-phenylbutanoyl)-1,4-diazepan-1-yl]butane-1-sulfonamide is sourced from PubChem (CID 134700436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).