(3S,4S)-3-cyclopropyl-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl)-4-methylpyrrolidin-3-ol

C17H23NO5S — CID 164642486

IUPAC(3S,4S)-3-cyclopropyl-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl)-4-methylpyrrolidin-3-ol
SMILESC[C@H]1CN(S(=O)(=O)c2ccc3c(c2)OCCCO3)C[C@]1(O)C1CC1
InChIInChI=1S/C17H23NO5S/c1-12-10-18(11-17(12,19)13-3-4-13)24(20,21)14-5-6-15-16(9-14)23-8-2-7-22-15/h5-6,9,12-13,19H,2-4,7-8,10-11H2,1H3/t12-,17+/m0/s1
InChIKeyYWIBGHFNOPGKLK-YVEFUNNKSA-N
MW353.44 g/mol
LogP1.63
Rot. Bonds3

About (3S,4S)-3-cyclopropyl-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl)-4-methylpyrrolidin-3-ol

(3S,4S)-3-cyclopropyl-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl)-4-methylpyrrolidin-3-ol (PubChem CID 164642486) has the molecular formula C17H23NO5S and a molecular weight of 353.44 g/mol. Its IUPAC name is (3S,4S)-3-cyclopropyl-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl)-4-methylpyrrolidin-3-ol.

Molecular Properties

Compound Name(3S,4S)-3-cyclopropyl-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl)-4-methylpyrrolidin-3-ol
PubChem CID164642486
Molecular FormulaC17H23NO5S
Molecular Weight353.44 g/mol
Exact Mass353.13
IUPAC Name(3S,4S)-3-cyclopropyl-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl)-4-methylpyrrolidin-3-ol
SMILESC[C@H]1CN(S(=O)(=O)c2ccc3c(c2)OCCCO3)C[C@]1(O)C1CC1
InChIInChI=1S/C17H23NO5S/c1-12-10-18(11-17(12,19)13-3-4-13)24(20,21)14-5-6-15-16(9-14)23-8-2-7-22-15/h5-6,9,12-13,19H,2-4,7-8,10-11H2,1H3/t12-,17+/m0/s1
InChIKeyYWIBGHFNOPGKLK-YVEFUNNKSA-N
XLogP1.63
TPSA76.07 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.44
LogP ≤ 51.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-((3,4-dihydro-2H-benzo[b][1,4]dioxepin-7-yl)sulfonyl)-4-methylpiperidine
CID 16836890
N-(2-cyclopropyl-2-hydroxypropyl)-2,3-dihydrobenzo[b][1,4]dioxine-6-sulfonamide
CID 52992783
(3R*,4R*)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl)-4-(hydroxymethyl)-3-piperidinol
CID 56918780
(3R*,4R*)-3-cyclobutyl-1-[(3-methoxyphenyl)sulfonyl]-4-methyl-3-pyrrolidinol
CID 72896698
N-[(Oxolan-3-YL)methyl]-N-propyl-2,3-dihydro-1,4-benzodioxine-6-sulfonamide
CID 91905696
3,4-Dimethoxy-N-[(oxolan-3-YL)methyl]-N-propylbenzene-1-sulfonamide
CID 91905713
N-cyclopropyl-N-propan-2-yl-3,4-dihydro-2H-1,5-benzodioxepine-7-sulfonamide
CID 32011407
N-[[(3S)-1-(2-methoxyethyl)pyrrolidin-3-yl]methyl]-N-methyl-3,4-dihydro-2H-1,5-benzodioxepine-7-sulfonamide
CID 164642640
1-(2-Fluoro-4,5-dimethoxyphenyl)sulfonyl-3-methylpyrrolidin-3-ol
CID 103871380
rac-(3R,4R)-1-[(3,4-dimethoxyphenyl)sulfonyl]-4-fluoropyrrolidin-3-ol
CID 131913027
1-(3,4-dihydro-2H-1,5-benzodioxepine-7-sulfonyl)-4-(fluoromethyl)piperidine
CID 155976813
1-(3,4-dihydro-2H-1,5-benzodioxepine-7-sulfonyl)-3-(fluoromethyl)piperidine
CID 155976818

Frequently Asked Questions

What is the IUPAC name of (3S,4S)-3-cyclopropyl-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl)-4-methylpyrrolidin-3-ol?
The IUPAC name of (3S,4S)-3-cyclopropyl-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl)-4-methylpyrrolidin-3-ol (CID 164642486) is (3S,4S)-3-cyclopropyl-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl)-4-methylpyrrolidin-3-ol.
What is the SMILES notation for (3S,4S)-3-cyclopropyl-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl)-4-methylpyrrolidin-3-ol?
The canonical SMILES for (3S,4S)-3-cyclopropyl-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl)-4-methylpyrrolidin-3-ol is C[C@H]1CN(S(=O)(=O)c2ccc3c(c2)OCCCO3)C[C@]1(O)C1CC1.
What is the InChIKey of (3S,4S)-3-cyclopropyl-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl)-4-methylpyrrolidin-3-ol?
The InChIKey is YWIBGHFNOPGKLK-YVEFUNNKSA-N. The full InChI is InChI=1S/C17H23NO5S/c1-12-10-18(11-17(12,19)13-3-4-13)24(20,21)14-5-6-15-16(9-14)23-8-2-7-22-15/h5-6,9,12-13,19H,2-4,7-8,10-11H2,1H3/t12-,17+/m0/s1.
What are the key properties of (3S,4S)-3-cyclopropyl-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl)-4-methylpyrrolidin-3-ol?
(3S,4S)-3-cyclopropyl-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl)-4-methylpyrrolidin-3-ol has a molecular weight of 353.44 g/mol, XLogP of 1.63, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S)-3-cyclopropyl-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl)-4-methylpyrrolidin-3-ol is sourced from PubChem (CID 164642486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).