2-[[4-[(2S)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidine-1-carbonyl]phenyl]methylsulfonyl]acetonitrile

C23H24N2O5S — CID 26011906

IUPAC2-[[4-[(2S)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidine-1-carbonyl]phenyl]methylsulfonyl]acetonitrile
SMILESN#CCS(=O)(=O)Cc1ccc(C(=O)N2CCC[C@H]2c2ccc3c(c2)OCCCO3)cc1
InChIInChI=1S/C23H24N2O5S/c24-10-14-31(27,28)16-17-4-6-18(7-5-17)23(26)25-11-1-3-20(25)19-8-9-21-22(15-19)30-13-2-12-29-21/h4-9,15,20H,1-3,11-14,16H2/t20-/m0/s1
InChIKeyMMSXXJKOISHIQS-FQEVSTJZSA-N
MW440.52 g/mol
LogP3.26
Rot. Bonds5

About 2-[[4-[(2S)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidine-1-carbonyl]phenyl]methylsulfonyl]acetonitrile

2-[[4-[(2S)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidine-1-carbonyl]phenyl]methylsulfonyl]acetonitrile (PubChem CID 26011906) has the molecular formula C23H24N2O5S and a molecular weight of 440.52 g/mol. Its IUPAC name is 2-[[4-[(2S)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidine-1-carbonyl]phenyl]methylsulfonyl]acetonitrile.

Molecular Properties

Compound Name2-[[4-[(2S)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidine-1-carbonyl]phenyl]methylsulfonyl]acetonitrile
PubChem CID26011906
Molecular FormulaC23H24N2O5S
Molecular Weight440.52 g/mol
Exact Mass440.14
IUPAC Name2-[[4-[(2S)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidine-1-carbonyl]phenyl]methylsulfonyl]acetonitrile
SMILESN#CCS(=O)(=O)Cc1ccc(C(=O)N2CCC[C@H]2c2ccc3c(c2)OCCCO3)cc1
InChIInChI=1S/C23H24N2O5S/c24-10-14-31(27,28)16-17-4-6-18(7-5-17)23(26)25-11-1-3-20(25)19-8-9-21-22(15-19)30-13-2-12-29-21/h4-9,15,20H,1-3,11-14,16H2/t20-/m0/s1
InChIKeyMMSXXJKOISHIQS-FQEVSTJZSA-N
XLogP3.26
TPSA96.70 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.52
LogP ≤ 53.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

N-[[4-[(2R)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidine-1-carbonyl]phenyl]methyl]acetamide
CID 39964759
[(2S)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]-[3-(methylsulfonylmethyl)phenyl]methanone
CID 37042092
N-[[4-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidine-1-carbonyl]phenyl]methyl]acetamide
CID 18130250
(3,4-difluorophenyl)-[(2S)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]methanone
CID 25472534
[(2R)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]-(4-ethoxyphenyl)methanone
CID 25491169
1-[4-[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidine-1-carbonyl]phenyl]piperidin-2-one
CID 17419757
(3,5-dichlorophenyl)-[(2R)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]methanone
CID 25491178
2H-benzotriazol-5-yl-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]methanone
CID 18130242
[(2R)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]-[4-[(2S,6R)-2,6-dimethylmorpholin-4-yl]sulfonylphenyl]methanone
CID 25402710
[(2S)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]-(3-methylfuran-2-yl)methanone
CID 30035788
(3,5-dichloro-4-methoxyphenyl)-[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]methanone
CID 24513446
1-[(2S)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]-2-phenylethanone
CID 25436863

Frequently Asked Questions

What is the IUPAC name of 2-[[4-[(2S)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidine-1-carbonyl]phenyl]methylsulfonyl]acetonitrile?
The IUPAC name of 2-[[4-[(2S)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidine-1-carbonyl]phenyl]methylsulfonyl]acetonitrile (CID 26011906) is 2-[[4-[(2S)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidine-1-carbonyl]phenyl]methylsulfonyl]acetonitrile.
What is the SMILES notation for 2-[[4-[(2S)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidine-1-carbonyl]phenyl]methylsulfonyl]acetonitrile?
The canonical SMILES for 2-[[4-[(2S)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidine-1-carbonyl]phenyl]methylsulfonyl]acetonitrile is N#CCS(=O)(=O)Cc1ccc(C(=O)N2CCC[C@H]2c2ccc3c(c2)OCCCO3)cc1.
What is the InChIKey of 2-[[4-[(2S)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidine-1-carbonyl]phenyl]methylsulfonyl]acetonitrile?
The InChIKey is MMSXXJKOISHIQS-FQEVSTJZSA-N. The full InChI is InChI=1S/C23H24N2O5S/c24-10-14-31(27,28)16-17-4-6-18(7-5-17)23(26)25-11-1-3-20(25)19-8-9-21-22(15-19)30-13-2-12-29-21/h4-9,15,20H,1-3,11-14,16H2/t20-/m0/s1.
What are the key properties of 2-[[4-[(2S)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidine-1-carbonyl]phenyl]methylsulfonyl]acetonitrile?
2-[[4-[(2S)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidine-1-carbonyl]phenyl]methylsulfonyl]acetonitrile has a molecular weight of 440.52 g/mol, XLogP of 3.26, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-[(2S)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidine-1-carbonyl]phenyl]methylsulfonyl]acetonitrile is sourced from PubChem (CID 26011906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).