3-[4-(4-methylphenyl)sulfonyl-1,4-diazepan-1-yl]-N-(1-phenylethyl)propanamide

C23H31N3O3S — CID 42930155

IUPAC3-[4-(4-methylphenyl)sulfonyl-1,4-diazepan-1-yl]-N-(1-phenylethyl)propanamide
SMILESCc1ccc(S(=O)(=O)N2CCCN(CCC(=O)NC(C)c3ccccc3)CC2)cc1
InChIInChI=1S/C23H31N3O3S/c1-19-9-11-22(12-10-19)30(28,29)26-15-6-14-25(17-18-26)16-13-23(27)24-20(2)21-7-4-3-5-8-21/h3-5,7-12,20H,6,13-18H2,1-2H3,(H,24,27)
InChIKeyQYYCGFMITJNPFQ-UHFFFAOYSA-N
MW429.59 g/mol
LogP2.96
Rot. Bonds7

About 3-[4-(4-methylphenyl)sulfonyl-1,4-diazepan-1-yl]-N-(1-phenylethyl)propanamide

3-[4-(4-methylphenyl)sulfonyl-1,4-diazepan-1-yl]-N-(1-phenylethyl)propanamide (PubChem CID 42930155) has the molecular formula C23H31N3O3S and a molecular weight of 429.59 g/mol. Its IUPAC name is 3-[4-(4-methylphenyl)sulfonyl-1,4-diazepan-1-yl]-N-(1-phenylethyl)propanamide.

Molecular Properties

Compound Name3-[4-(4-methylphenyl)sulfonyl-1,4-diazepan-1-yl]-N-(1-phenylethyl)propanamide
PubChem CID42930155
Molecular FormulaC23H31N3O3S
Molecular Weight429.59 g/mol
Exact Mass429.21
IUPAC Name3-[4-(4-methylphenyl)sulfonyl-1,4-diazepan-1-yl]-N-(1-phenylethyl)propanamide
SMILESCc1ccc(S(=O)(=O)N2CCCN(CCC(=O)NC(C)c3ccccc3)CC2)cc1
InChIInChI=1S/C23H31N3O3S/c1-19-9-11-22(12-10-19)30(28,29)26-15-6-14-25(17-18-26)16-13-23(27)24-20(2)21-7-4-3-5-8-21/h3-5,7-12,20H,6,13-18H2,1-2H3,(H,24,27)
InChIKeyQYYCGFMITJNPFQ-UHFFFAOYSA-N
XLogP2.96
TPSA69.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.59
LogP ≤ 52.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-(1-phenylethyl)-3-(4-pyrrolidin-1-ylsulfonylphenyl)propanamide
CID 17468734
2-[4-(4-methylphenyl)sulfonyl-1,4-diazepan-1-yl]-N-[(R)-phenyl(thiophen-2-yl)methyl]acetamide
CID 98314213
2-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]-N-[1-(4-propan-2-yloxyphenyl)ethyl]acetamide
CID 55680186
N-[(1S)-1-phenylethyl]-2-(4-pyrrolidin-1-ylsulfonylanilino)acetamide
CID 9083684
2-[4-(2,4-dimethylphenyl)sulfonylpiperazin-1-yl]-N-[(1S)-1-phenylethyl]acetamide
CID 8730834
2-[4-(2,4-dimethylphenyl)sulfonylpiperazin-1-yl]-N-[(1R)-1-phenylethyl]acetamide
CID 8730839
3-[4-[2-(2-methylpropylamino)-2-oxoethyl]piperazin-1-yl]-N-(1-phenylethyl)propanamide
CID 24589378
N-ethyl-2-[4-(4-methylphenyl)sulfonyl-1,4-diazepan-1-yl]acetamide
CID 27125327
[2-oxo-2-(1-phenylethylamino)ethyl] 4-(azepan-1-ylsulfonyl)benzoate
CID 4265930
3-[(1S,2S,6R,7R)-4-azatricyclo[5.2.1.02,6]decan-4-yl]-N-[(1S)-1-phenylethyl]propanamide
CID 95712844
1-[2-[2-[4-(4-methylphenyl)sulfonyl-1,4-diazepan-1-yl]ethoxy]phenyl]ethanone
CID 27125267
2-[4-(benzenesulfonyl)piperazin-1-yl]-N-[1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]acetamide
CID 46560063

Frequently Asked Questions

What is the IUPAC name of 3-[4-(4-methylphenyl)sulfonyl-1,4-diazepan-1-yl]-N-(1-phenylethyl)propanamide?
The IUPAC name of 3-[4-(4-methylphenyl)sulfonyl-1,4-diazepan-1-yl]-N-(1-phenylethyl)propanamide (CID 42930155) is 3-[4-(4-methylphenyl)sulfonyl-1,4-diazepan-1-yl]-N-(1-phenylethyl)propanamide.
What is the SMILES notation for 3-[4-(4-methylphenyl)sulfonyl-1,4-diazepan-1-yl]-N-(1-phenylethyl)propanamide?
The canonical SMILES for 3-[4-(4-methylphenyl)sulfonyl-1,4-diazepan-1-yl]-N-(1-phenylethyl)propanamide is Cc1ccc(S(=O)(=O)N2CCCN(CCC(=O)NC(C)c3ccccc3)CC2)cc1.
What is the InChIKey of 3-[4-(4-methylphenyl)sulfonyl-1,4-diazepan-1-yl]-N-(1-phenylethyl)propanamide?
The InChIKey is QYYCGFMITJNPFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H31N3O3S/c1-19-9-11-22(12-10-19)30(28,29)26-15-6-14-25(17-18-26)16-13-23(27)24-20(2)21-7-4-3-5-8-21/h3-5,7-12,20H,6,13-18H2,1-2H3,(H,24,27).
What are the key properties of 3-[4-(4-methylphenyl)sulfonyl-1,4-diazepan-1-yl]-N-(1-phenylethyl)propanamide?
3-[4-(4-methylphenyl)sulfonyl-1,4-diazepan-1-yl]-N-(1-phenylethyl)propanamide has a molecular weight of 429.59 g/mol, XLogP of 2.96, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(4-methylphenyl)sulfonyl-1,4-diazepan-1-yl]-N-(1-phenylethyl)propanamide is sourced from PubChem (CID 42930155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).