[4-[(4-methoxyphenyl)methyl]-1,4-diazepan-1-yl]-[(2S)-1-(4-methylphenyl)sulfonylpyrrolidin-2-yl]methanone

C25H33N3O4S — CID 46510274

IUPAC[4-[(4-methoxyphenyl)methyl]-1,4-diazepan-1-yl]-[(2S)-1-(4-methylphenyl)sulfonylpyrrolidin-2-yl]methanone
SMILESCOc1ccc(CN2CCCN(C(=O)[C@@H]3CCCN3S(=O)(=O)c3ccc(C)cc3)CC2)cc1
InChIInChI=1S/C25H33N3O4S/c1-20-6-12-23(13-7-20)33(30,31)28-16-3-5-24(28)25(29)27-15-4-14-26(17-18-27)19-21-8-10-22(32-2)11-9-21/h6-13,24H,3-5,14-19H2,1-2H3/t24-/m0/s1
InChIKeyYBXDZQPVANQIJK-DEOSSOPVSA-N
MW471.62 g/mol
LogP2.89
Rot. Bonds6

About [4-[(4-methoxyphenyl)methyl]-1,4-diazepan-1-yl]-[(2S)-1-(4-methylphenyl)sulfonylpyrrolidin-2-yl]methanone

[4-[(4-methoxyphenyl)methyl]-1,4-diazepan-1-yl]-[(2S)-1-(4-methylphenyl)sulfonylpyrrolidin-2-yl]methanone (PubChem CID 46510274) has the molecular formula C25H33N3O4S and a molecular weight of 471.62 g/mol. Its IUPAC name is [4-[(4-methoxyphenyl)methyl]-1,4-diazepan-1-yl]-[(2S)-1-(4-methylphenyl)sulfonylpyrrolidin-2-yl]methanone.

Molecular Properties

Compound Name[4-[(4-methoxyphenyl)methyl]-1,4-diazepan-1-yl]-[(2S)-1-(4-methylphenyl)sulfonylpyrrolidin-2-yl]methanone
PubChem CID46510274
Molecular FormulaC25H33N3O4S
Molecular Weight471.62 g/mol
Exact Mass471.22
IUPAC Name[4-[(4-methoxyphenyl)methyl]-1,4-diazepan-1-yl]-[(2S)-1-(4-methylphenyl)sulfonylpyrrolidin-2-yl]methanone
SMILESCOc1ccc(CN2CCCN(C(=O)[C@@H]3CCCN3S(=O)(=O)c3ccc(C)cc3)CC2)cc1
InChIInChI=1S/C25H33N3O4S/c1-20-6-12-23(13-7-20)33(30,31)28-16-3-5-24(28)25(29)27-15-4-14-26(17-18-27)19-21-8-10-22(32-2)11-9-21/h6-13,24H,3-5,14-19H2,1-2H3/t24-/m0/s1
InChIKeyYBXDZQPVANQIJK-DEOSSOPVSA-N
XLogP2.89
TPSA70.16 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.62
LogP ≤ 52.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

[(2R)-1-(4-methoxyphenyl)sulfonylpyrrolidin-2-yl]-[4-(thiophen-3-ylmethyl)piperazin-1-yl]methanone
CID 31475492
[4-[(4-methoxyphenyl)methyl]piperazin-1-yl]-(1-propylsulfonylpyrrolidin-2-yl)methanone
CID 55431186
(4-ethylpiperazin-1-yl)-[(2R)-1-(4-methylphenyl)sulfonylpiperidin-2-yl]methanone
CID 2320019
(4-methoxyphenyl)-[1-(4-methylphenyl)sulfonylpyrrolidin-2-yl]methanone
CID 110394931
[1-[(2S)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carbonyl]piperidin-4-yl]-pyrrolidin-1-ylmethanone
CID 55941516
[(2S)-1-(benzenesulfonyl)piperidin-2-yl]-(4-benzylpiperazin-1-yl)methanone
CID 1190427
4-benzyl-1-(4-methoxyphenyl)sulfonyl-1,4-diazepane-2-carboxylic acid
CID 22645039
(2S)-3-(4-methoxyphenyl)-2-[[(2S)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carbonyl]amino]propanoic acid
CID 21129666
cyclohexyl-[4-[(4-methoxyphenyl)methyl]piperazin-1-yl]methanone
CID 110398878
[(2S)-1-(4-methylphenyl)sulfonylpyrrolidin-2-yl]-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]methanone
CID 55944324
S-[3-(4-methoxyphenyl)propyl] (2S)-1-(4-methylphenyl)sulfonylpiperidine-2-carbothioate
CID 54041098
(4-ethylpiperazin-1-yl)-[(2S)-1-(5-methoxy-2-methylphenyl)sulfonylpyrrolidin-2-yl]methanone
CID 30128102

Frequently Asked Questions

What is the IUPAC name of [4-[(4-methoxyphenyl)methyl]-1,4-diazepan-1-yl]-[(2S)-1-(4-methylphenyl)sulfonylpyrrolidin-2-yl]methanone?
The IUPAC name of [4-[(4-methoxyphenyl)methyl]-1,4-diazepan-1-yl]-[(2S)-1-(4-methylphenyl)sulfonylpyrrolidin-2-yl]methanone (CID 46510274) is [4-[(4-methoxyphenyl)methyl]-1,4-diazepan-1-yl]-[(2S)-1-(4-methylphenyl)sulfonylpyrrolidin-2-yl]methanone.
What is the SMILES notation for [4-[(4-methoxyphenyl)methyl]-1,4-diazepan-1-yl]-[(2S)-1-(4-methylphenyl)sulfonylpyrrolidin-2-yl]methanone?
The canonical SMILES for [4-[(4-methoxyphenyl)methyl]-1,4-diazepan-1-yl]-[(2S)-1-(4-methylphenyl)sulfonylpyrrolidin-2-yl]methanone is COc1ccc(CN2CCCN(C(=O)[C@@H]3CCCN3S(=O)(=O)c3ccc(C)cc3)CC2)cc1.
What is the InChIKey of [4-[(4-methoxyphenyl)methyl]-1,4-diazepan-1-yl]-[(2S)-1-(4-methylphenyl)sulfonylpyrrolidin-2-yl]methanone?
The InChIKey is YBXDZQPVANQIJK-DEOSSOPVSA-N. The full InChI is InChI=1S/C25H33N3O4S/c1-20-6-12-23(13-7-20)33(30,31)28-16-3-5-24(28)25(29)27-15-4-14-26(17-18-27)19-21-8-10-22(32-2)11-9-21/h6-13,24H,3-5,14-19H2,1-2H3/t24-/m0/s1.
What are the key properties of [4-[(4-methoxyphenyl)methyl]-1,4-diazepan-1-yl]-[(2S)-1-(4-methylphenyl)sulfonylpyrrolidin-2-yl]methanone?
[4-[(4-methoxyphenyl)methyl]-1,4-diazepan-1-yl]-[(2S)-1-(4-methylphenyl)sulfonylpyrrolidin-2-yl]methanone has a molecular weight of 471.62 g/mol, XLogP of 2.89, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(4-methoxyphenyl)methyl]-1,4-diazepan-1-yl]-[(2S)-1-(4-methylphenyl)sulfonylpyrrolidin-2-yl]methanone is sourced from PubChem (CID 46510274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).