(2R)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1-(3,4-dimethylphenyl)sulfonylpyrrolidine

C21H25NO4S — CID 40752604

IUPAC(2R)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1-(3,4-dimethylphenyl)sulfonylpyrrolidine
SMILESCc1ccc(S(=O)(=O)N2CCC[C@@H]2c2ccc3c(c2)OCCCO3)cc1C
InChIInChI=1S/C21H25NO4S/c1-15-6-8-18(13-16(15)2)27(23,24)22-10-3-5-19(22)17-7-9-20-21(14-17)26-12-4-11-25-20/h6-9,13-14,19H,3-5,10-12H2,1-2H3/t19-/m1/s1
InChIKeySBSMPZGKBNYUFW-LJQANCHMSA-N
MW387.50 g/mol
LogP3.99
Rot. Bonds3

About (2R)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1-(3,4-dimethylphenyl)sulfonylpyrrolidine

(2R)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1-(3,4-dimethylphenyl)sulfonylpyrrolidine (PubChem CID 40752604) has the molecular formula C21H25NO4S and a molecular weight of 387.50 g/mol. Its IUPAC name is (2R)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1-(3,4-dimethylphenyl)sulfonylpyrrolidine.

Molecular Properties

Compound Name(2R)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1-(3,4-dimethylphenyl)sulfonylpyrrolidine
PubChem CID40752604
Molecular FormulaC21H25NO4S
Molecular Weight387.50 g/mol
Exact Mass387.15
IUPAC Name(2R)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1-(3,4-dimethylphenyl)sulfonylpyrrolidine
SMILESCc1ccc(S(=O)(=O)N2CCC[C@@H]2c2ccc3c(c2)OCCCO3)cc1C
InChIInChI=1S/C21H25NO4S/c1-15-6-8-18(13-16(15)2)27(23,24)22-10-3-5-19(22)17-7-9-20-21(14-17)26-12-4-11-25-20/h6-9,13-14,19H,3-5,10-12H2,1-2H3/t19-/m1/s1
InChIKeySBSMPZGKBNYUFW-LJQANCHMSA-N
XLogP3.99
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.50
LogP ≤ 53.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-(3,4-difluorophenyl)sulfonyl-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidine
CID 17499394
(2R)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-(4-methylsulfonylphenyl)sulfonylpyrrolidine
CID 31534540
1-[4-[(2S)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]sulfonylphenyl]ethanone
CID 9171628
1-[4-[(2R)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]sulfonylphenyl]ethanone
CID 9171630
4-[(2R)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]sulfonyl-N-methylbenzamide
CID 25492943
(2S)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1-(2,3-dimethyl-5-nitrophenyl)sulfonylpyrrolidine
CID 25477957
(2R)-2-(4-chlorophenyl)-1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)pyrrolidine
CID 35391559
2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidine-1-sulfonamide
CID 154771448
1-[4-[(2R)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]sulfonylphenyl]pyrrolidin-2-one
CID 40987447
2-(1,3-benzodioxol-5-yl)-1-(3-fluorophenyl)sulfonylpyrrolidine
CID 126778989
(2S)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl)-2-(furan-2-yl)pyrrolidine
CID 99324019
1-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl)-2-(furan-2-yl)pyrrolidine
CID 126772153

Frequently Asked Questions

What is the IUPAC name of (2R)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1-(3,4-dimethylphenyl)sulfonylpyrrolidine?
The IUPAC name of (2R)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1-(3,4-dimethylphenyl)sulfonylpyrrolidine (CID 40752604) is (2R)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1-(3,4-dimethylphenyl)sulfonylpyrrolidine.
What is the SMILES notation for (2R)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1-(3,4-dimethylphenyl)sulfonylpyrrolidine?
The canonical SMILES for (2R)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1-(3,4-dimethylphenyl)sulfonylpyrrolidine is Cc1ccc(S(=O)(=O)N2CCC[C@@H]2c2ccc3c(c2)OCCCO3)cc1C.
What is the InChIKey of (2R)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1-(3,4-dimethylphenyl)sulfonylpyrrolidine?
The InChIKey is SBSMPZGKBNYUFW-LJQANCHMSA-N. The full InChI is InChI=1S/C21H25NO4S/c1-15-6-8-18(13-16(15)2)27(23,24)22-10-3-5-19(22)17-7-9-20-21(14-17)26-12-4-11-25-20/h6-9,13-14,19H,3-5,10-12H2,1-2H3/t19-/m1/s1.
What are the key properties of (2R)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1-(3,4-dimethylphenyl)sulfonylpyrrolidine?
(2R)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1-(3,4-dimethylphenyl)sulfonylpyrrolidine has a molecular weight of 387.50 g/mol, XLogP of 3.99, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1-(3,4-dimethylphenyl)sulfonylpyrrolidine is sourced from PubChem (CID 40752604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).