4-(3-methylsulfonylbenzoyl)-N-(2-phenylethyl)-1,4-diazepane-1-carboxamide

C22H27N3O4S — CID 24735667

IUPAC4-(3-methylsulfonylbenzoyl)-N-(2-phenylethyl)-1,4-diazepane-1-carboxamide
SMILESCS(=O)(=O)c1cccc(C(=O)N2CCCN(C(=O)NCCc3ccccc3)CC2)c1
InChIInChI=1S/C22H27N3O4S/c1-30(28,29)20-10-5-9-19(17-20)21(26)24-13-6-14-25(16-15-24)22(27)23-12-11-18-7-3-2-4-8-18/h2-5,7-10,17H,6,11-16H2,1H3,(H,23,27)
InChIKeyIYDWUWWWRODTBZ-UHFFFAOYSA-N
MW429.54 g/mol
LogP2.19
Rot. Bonds5

About 4-(3-methylsulfonylbenzoyl)-N-(2-phenylethyl)-1,4-diazepane-1-carboxamide

4-(3-methylsulfonylbenzoyl)-N-(2-phenylethyl)-1,4-diazepane-1-carboxamide (PubChem CID 24735667) has the molecular formula C22H27N3O4S and a molecular weight of 429.54 g/mol. Its IUPAC name is 4-(3-methylsulfonylbenzoyl)-N-(2-phenylethyl)-1,4-diazepane-1-carboxamide.

Molecular Properties

Compound Name4-(3-methylsulfonylbenzoyl)-N-(2-phenylethyl)-1,4-diazepane-1-carboxamide
PubChem CID24735667
Molecular FormulaC22H27N3O4S
Molecular Weight429.54 g/mol
Exact Mass429.17
IUPAC Name4-(3-methylsulfonylbenzoyl)-N-(2-phenylethyl)-1,4-diazepane-1-carboxamide
SMILESCS(=O)(=O)c1cccc(C(=O)N2CCCN(C(=O)NCCc3ccccc3)CC2)c1
InChIInChI=1S/C22H27N3O4S/c1-30(28,29)20-10-5-9-19(17-20)21(26)24-13-6-14-25(16-15-24)22(27)23-12-11-18-7-3-2-4-8-18/h2-5,7-10,17H,6,11-16H2,1H3,(H,23,27)
InChIKeyIYDWUWWWRODTBZ-UHFFFAOYSA-N
XLogP2.19
TPSA86.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.54
LogP ≤ 52.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-benzyl-3-(4-methyl-1,4-diazepane-1-carbonyl)benzenesulfonamide
CID 78785231
N-(3-phenylpropyl)-3-(piperidine-1-carbonyl)benzenesulfonamide
CID 109063301
4-(6-chloropyridine-3-carbonyl)-N-(2-phenylethyl)-1,4-diazepane-1-carboxamide
CID 23913452
4-(1,3-benzodioxole-5-carbonyl)-N-(2-phenylethyl)piperazine-1-carboxamide
CID 23819713
[3-(azepan-1-ylsulfonyl)phenyl]-[4-(2-phenylethyl)piperazin-1-yl]methanone
CID 31951872
1-(3-methylsulfonylbenzoyl)piperidin-4-one
CID 22397490
N-benzyl-4-(3-methylbenzoyl)piperazine-1-carboxamide
CID 23855406
[4-(2,2-dimethylpropyl)piperazin-1-yl]-(3-methylsulfonylphenyl)methanone
CID 110313619
methane;(3-methylsulfonylphenyl)-morpholin-4-ylmethanone
CID 144625239
[3-(bromomethyl)piperidin-1-yl]-(3-methylsulfonylphenyl)methanone
CID 80661180
N-benzyl-N-methyl-3-(piperidine-1-carbonyl)benzenesulfonamide
CID 109063284
N-cyclohexyl-N-methyl-3-[4-(2-phenylethyl)piperazine-1-carbonyl]benzenesulfonamide
CID 43035629

Frequently Asked Questions

What is the IUPAC name of 4-(3-methylsulfonylbenzoyl)-N-(2-phenylethyl)-1,4-diazepane-1-carboxamide?
The IUPAC name of 4-(3-methylsulfonylbenzoyl)-N-(2-phenylethyl)-1,4-diazepane-1-carboxamide (CID 24735667) is 4-(3-methylsulfonylbenzoyl)-N-(2-phenylethyl)-1,4-diazepane-1-carboxamide.
What is the SMILES notation for 4-(3-methylsulfonylbenzoyl)-N-(2-phenylethyl)-1,4-diazepane-1-carboxamide?
The canonical SMILES for 4-(3-methylsulfonylbenzoyl)-N-(2-phenylethyl)-1,4-diazepane-1-carboxamide is CS(=O)(=O)c1cccc(C(=O)N2CCCN(C(=O)NCCc3ccccc3)CC2)c1.
What is the InChIKey of 4-(3-methylsulfonylbenzoyl)-N-(2-phenylethyl)-1,4-diazepane-1-carboxamide?
The InChIKey is IYDWUWWWRODTBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N3O4S/c1-30(28,29)20-10-5-9-19(17-20)21(26)24-13-6-14-25(16-15-24)22(27)23-12-11-18-7-3-2-4-8-18/h2-5,7-10,17H,6,11-16H2,1H3,(H,23,27).
What are the key properties of 4-(3-methylsulfonylbenzoyl)-N-(2-phenylethyl)-1,4-diazepane-1-carboxamide?
4-(3-methylsulfonylbenzoyl)-N-(2-phenylethyl)-1,4-diazepane-1-carboxamide has a molecular weight of 429.54 g/mol, XLogP of 2.19, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-methylsulfonylbenzoyl)-N-(2-phenylethyl)-1,4-diazepane-1-carboxamide is sourced from PubChem (CID 24735667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).