2-[4-(4-methylphenyl)sulfonyl-1,4-diazepan-1-yl]-N-[(R)-phenyl(thiophen-2-yl)methyl]acetamide

C25H29N3O3S2 — CID 98314213

IUPAC2-[4-(4-methylphenyl)sulfonyl-1,4-diazepan-1-yl]-N-[(R)-phenyl(thiophen-2-yl)methyl]acetamide
SMILESCc1ccc(S(=O)(=O)N2CCCN(CC(=O)N[C@H](c3ccccc3)c3cccs3)CC2)cc1
InChIInChI=1S/C25H29N3O3S2/c1-20-10-12-22(13-11-20)33(30,31)28-15-6-14-27(16-17-28)19-24(29)26-25(23-9-5-18-32-23)21-7-3-2-4-8-21/h2-5,7-13,18,25H,6,14-17,19H2,1H3,(H,26,29)/t25-/m1/s1
InChIKeyYYOPTDTWYYVIOY-RUZDIDTESA-N
MW483.66 g/mol
LogP3.66
Rot. Bonds7

About 2-[4-(4-methylphenyl)sulfonyl-1,4-diazepan-1-yl]-N-[(R)-phenyl(thiophen-2-yl)methyl]acetamide

2-[4-(4-methylphenyl)sulfonyl-1,4-diazepan-1-yl]-N-[(R)-phenyl(thiophen-2-yl)methyl]acetamide (PubChem CID 98314213) has the molecular formula C25H29N3O3S2 and a molecular weight of 483.66 g/mol. Its IUPAC name is 2-[4-(4-methylphenyl)sulfonyl-1,4-diazepan-1-yl]-N-[(R)-phenyl(thiophen-2-yl)methyl]acetamide.

Molecular Properties

Compound Name2-[4-(4-methylphenyl)sulfonyl-1,4-diazepan-1-yl]-N-[(R)-phenyl(thiophen-2-yl)methyl]acetamide
PubChem CID98314213
Molecular FormulaC25H29N3O3S2
Molecular Weight483.66 g/mol
Exact Mass483.17
IUPAC Name2-[4-(4-methylphenyl)sulfonyl-1,4-diazepan-1-yl]-N-[(R)-phenyl(thiophen-2-yl)methyl]acetamide
SMILESCc1ccc(S(=O)(=O)N2CCCN(CC(=O)N[C@H](c3ccccc3)c3cccs3)CC2)cc1
InChIInChI=1S/C25H29N3O3S2/c1-20-10-12-22(13-11-20)33(30,31)28-15-6-14-27(16-17-28)19-24(29)26-25(23-9-5-18-32-23)21-7-3-2-4-8-21/h2-5,7-13,18,25H,6,14-17,19H2,1H3,(H,26,29)/t25-/m1/s1
InChIKeyYYOPTDTWYYVIOY-RUZDIDTESA-N
XLogP3.66
TPSA69.72 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.66
LogP ≤ 53.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[cyclopentyl(thiophen-2-yl)methyl]-2-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]acetamide
CID 55837426
2-[4-[2-(dimethylamino)-2-oxoethyl]-1,4-diazepan-1-yl]-N-[phenyl(thiophen-2-yl)methyl]acetamide
CID 46444318
2-[4-(2-cyanophenyl)sulfonylpiperazin-1-yl]-N-[(R)-phenyl(thiophen-2-yl)methyl]acetamide
CID 41119670
N-(2,6-dimethylphenyl)-2-[4-[2-oxo-2-[[(S)-phenyl(thiophen-2-yl)methyl]amino]ethyl]piperazin-1-yl]acetamide
CID 30627443
3-[4-(4-methylphenyl)sulfonyl-1,4-diazepan-1-yl]-N-(1-phenylethyl)propanamide
CID 42930155
2-[4-[2-oxo-2-[[phenyl(thiophen-2-yl)methyl]amino]ethyl]piperazin-1-yl]-N-phenylacetamide
CID 166192323
2-[4-[2-(dimethylamino)-2-oxoethyl]piperazin-1-yl]-N-[(4-methylphenyl)-thiophen-2-ylmethyl]acetamide
CID 18088811
N-ethyl-2-[4-(4-methylphenyl)sulfonyl-1,4-diazepan-1-yl]acetamide
CID 27125327
N-[(S)-phenyl(thiophen-2-yl)methyl]-2-[(5-piperidin-1-ylsulfonyl-2-pyridinyl)sulfanyl]acetamide
CID 41061664
N-[(4-methylphenyl)-thiophen-2-ylmethyl]-2-[4-(2-nitrophenyl)piperazin-1-yl]acetamide
CID 46560982
N-[(1S)-1-(4-methylphenyl)propyl]-2-(4-thiophen-2-ylsulfonylpiperazin-1-yl)acetamide
CID 8745531
2-[4-[2-[[(S)-phenyl(thiophen-2-yl)methyl]amino]acetyl]piperazin-1-yl]-N-propan-2-ylacetamide
CID 8863950

Frequently Asked Questions

What is the IUPAC name of 2-[4-(4-methylphenyl)sulfonyl-1,4-diazepan-1-yl]-N-[(R)-phenyl(thiophen-2-yl)methyl]acetamide?
The IUPAC name of 2-[4-(4-methylphenyl)sulfonyl-1,4-diazepan-1-yl]-N-[(R)-phenyl(thiophen-2-yl)methyl]acetamide (CID 98314213) is 2-[4-(4-methylphenyl)sulfonyl-1,4-diazepan-1-yl]-N-[(R)-phenyl(thiophen-2-yl)methyl]acetamide.
What is the SMILES notation for 2-[4-(4-methylphenyl)sulfonyl-1,4-diazepan-1-yl]-N-[(R)-phenyl(thiophen-2-yl)methyl]acetamide?
The canonical SMILES for 2-[4-(4-methylphenyl)sulfonyl-1,4-diazepan-1-yl]-N-[(R)-phenyl(thiophen-2-yl)methyl]acetamide is Cc1ccc(S(=O)(=O)N2CCCN(CC(=O)N[C@H](c3ccccc3)c3cccs3)CC2)cc1.
What is the InChIKey of 2-[4-(4-methylphenyl)sulfonyl-1,4-diazepan-1-yl]-N-[(R)-phenyl(thiophen-2-yl)methyl]acetamide?
The InChIKey is YYOPTDTWYYVIOY-RUZDIDTESA-N. The full InChI is InChI=1S/C25H29N3O3S2/c1-20-10-12-22(13-11-20)33(30,31)28-15-6-14-27(16-17-28)19-24(29)26-25(23-9-5-18-32-23)21-7-3-2-4-8-21/h2-5,7-13,18,25H,6,14-17,19H2,1H3,(H,26,29)/t25-/m1/s1.
What are the key properties of 2-[4-(4-methylphenyl)sulfonyl-1,4-diazepan-1-yl]-N-[(R)-phenyl(thiophen-2-yl)methyl]acetamide?
2-[4-(4-methylphenyl)sulfonyl-1,4-diazepan-1-yl]-N-[(R)-phenyl(thiophen-2-yl)methyl]acetamide has a molecular weight of 483.66 g/mol, XLogP of 3.66, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(4-methylphenyl)sulfonyl-1,4-diazepan-1-yl]-N-[(R)-phenyl(thiophen-2-yl)methyl]acetamide is sourced from PubChem (CID 98314213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).