[(2S)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]-[3-(methylsulfonylmethyl)phenyl]methanone

C22H25NO5S — CID 37042092

IUPAC[(2S)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]-[3-(methylsulfonylmethyl)phenyl]methanone
SMILESCS(=O)(=O)Cc1cccc(C(=O)N2CCC[C@H]2c2ccc3c(c2)OCCCO3)c1
InChIInChI=1S/C22H25NO5S/c1-29(25,26)15-16-5-2-6-18(13-16)22(24)23-10-3-7-19(23)17-8-9-20-21(14-17)28-12-4-11-27-20/h2,5-6,8-9,13-14,19H,3-4,7,10-12,15H2,1H3/t19-/m0/s1
InChIKeyBHXNMAXZSXFBNY-IBGZPJMESA-N
MW415.51 g/mol
LogP3.37
Rot. Bonds4

About [(2S)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]-[3-(methylsulfonylmethyl)phenyl]methanone

[(2S)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]-[3-(methylsulfonylmethyl)phenyl]methanone (PubChem CID 37042092) has the molecular formula C22H25NO5S and a molecular weight of 415.51 g/mol. Its IUPAC name is [(2S)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]-[3-(methylsulfonylmethyl)phenyl]methanone.

Molecular Properties

Compound Name[(2S)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]-[3-(methylsulfonylmethyl)phenyl]methanone
PubChem CID37042092
Molecular FormulaC22H25NO5S
Molecular Weight415.51 g/mol
Exact Mass415.15
IUPAC Name[(2S)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]-[3-(methylsulfonylmethyl)phenyl]methanone
SMILESCS(=O)(=O)Cc1cccc(C(=O)N2CCC[C@H]2c2ccc3c(c2)OCCCO3)c1
InChIInChI=1S/C22H25NO5S/c1-29(25,26)15-16-5-2-6-18(13-16)22(24)23-10-3-7-19(23)17-8-9-20-21(14-17)28-12-4-11-27-20/h2,5-6,8-9,13-14,19H,3-4,7,10-12,15H2,1H3/t19-/m0/s1
InChIKeyBHXNMAXZSXFBNY-IBGZPJMESA-N
XLogP3.37
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.51
LogP ≤ 53.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

[2-(4-methylphenyl)pyrrolidin-1-yl]-[3-(methylsulfonylmethyl)phenyl]methanone
CID 75870311
N-[3-[(2R)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidine-1-carbonyl]phenyl]acetamide
CID 41102806
(3-chlorophenyl)-[(2R)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]methanone
CID 25491161
1-[[3-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidine-1-carbonyl]phenyl]methyl]pyrrolidin-2-one
CID 17419740
2-[[4-[(2S)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidine-1-carbonyl]phenyl]methylsulfonyl]acetonitrile
CID 26011906
(3,4-difluorophenyl)-[(2S)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]methanone
CID 25472534
N-[[4-[(2R)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidine-1-carbonyl]phenyl]methyl]acetamide
CID 39964759
1-[(2S)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]-2-phenylethanone
CID 25436863
2H-benzotriazol-5-yl-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]methanone
CID 18130242
1-[(2R)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]-3-phenylpropan-1-one
CID 30035761
N-[[4-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidine-1-carbonyl]phenyl]methyl]acetamide
CID 18130250
(3,5-dichloro-4-methoxyphenyl)-[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]methanone
CID 24513446

Frequently Asked Questions

What is the IUPAC name of [(2S)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]-[3-(methylsulfonylmethyl)phenyl]methanone?
The IUPAC name of [(2S)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]-[3-(methylsulfonylmethyl)phenyl]methanone (CID 37042092) is [(2S)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]-[3-(methylsulfonylmethyl)phenyl]methanone.
What is the SMILES notation for [(2S)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]-[3-(methylsulfonylmethyl)phenyl]methanone?
The canonical SMILES for [(2S)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]-[3-(methylsulfonylmethyl)phenyl]methanone is CS(=O)(=O)Cc1cccc(C(=O)N2CCC[C@H]2c2ccc3c(c2)OCCCO3)c1.
What is the InChIKey of [(2S)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]-[3-(methylsulfonylmethyl)phenyl]methanone?
The InChIKey is BHXNMAXZSXFBNY-IBGZPJMESA-N. The full InChI is InChI=1S/C22H25NO5S/c1-29(25,26)15-16-5-2-6-18(13-16)22(24)23-10-3-7-19(23)17-8-9-20-21(14-17)28-12-4-11-27-20/h2,5-6,8-9,13-14,19H,3-4,7,10-12,15H2,1H3/t19-/m0/s1.
What are the key properties of [(2S)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]-[3-(methylsulfonylmethyl)phenyl]methanone?
[(2S)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]-[3-(methylsulfonylmethyl)phenyl]methanone has a molecular weight of 415.51 g/mol, XLogP of 3.37, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]-[3-(methylsulfonylmethyl)phenyl]methanone is sourced from PubChem (CID 37042092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).