3,4-dihydro-2H-1,5-benzodioxepine-7-sulfinate;2-pyrrolidin-1-ylaniline

C19H23N2O4S- — CID 156797037

IUPAC3,4-dihydro-2H-1,5-benzodioxepine-7-sulfinate;2-pyrrolidin-1-ylaniline
SMILESNc1ccccc1N1CCCC1.O=S([O-])c1ccc2c(c1)OCCCO2
InChIInChI=1S/C10H14N2.C9H10O4S/c11-9-5-1-2-6-10(9)12-7-3-4-8-12;10-14(11)7-2-3-8-9(6-7)13-5-1-4-12-8/h1-2,5-6H,3-4,7-8,11H2;2-3,6H,1,4-5H2,(H,10,11)/p-1
InChIKeySMCKATJIXYCBII-UHFFFAOYSA-M
MW375.47 g/mol
LogP2.95
Rot. Bonds2

About 3,4-dihydro-2H-1,5-benzodioxepine-7-sulfinate;2-pyrrolidin-1-ylaniline

3,4-dihydro-2H-1,5-benzodioxepine-7-sulfinate;2-pyrrolidin-1-ylaniline (PubChem CID 156797037) has the molecular formula C19H23N2O4S- and a molecular weight of 375.47 g/mol. Its IUPAC name is 3,4-dihydro-2H-1,5-benzodioxepine-7-sulfinate;2-pyrrolidin-1-ylaniline.

Molecular Properties

Compound Name3,4-dihydro-2H-1,5-benzodioxepine-7-sulfinate;2-pyrrolidin-1-ylaniline
PubChem CID156797037
Molecular FormulaC19H23N2O4S-
Molecular Weight375.47 g/mol
Exact Mass375.14
IUPAC Name3,4-dihydro-2H-1,5-benzodioxepine-7-sulfinate;2-pyrrolidin-1-ylaniline
SMILESNc1ccccc1N1CCCC1.O=S([O-])c1ccc2c(c1)OCCCO2
InChIInChI=1S/C10H14N2.C9H10O4S/c11-9-5-1-2-6-10(9)12-7-3-4-8-12;10-14(11)7-2-3-8-9(6-7)13-5-1-4-12-8/h1-2,5-6H,3-4,7-8,11H2;2-3,6H,1,4-5H2,(H,10,11)/p-1
InChIKeySMCKATJIXYCBII-UHFFFAOYSA-M
XLogP2.95
TPSA87.85 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.47
LogP ≤ 52.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'sulfinic_acid', 'substructure': 'N/A'}

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Related Compounds

2,5,8,11,14-pentaoxabicyclo[13.4.0]nonadeca-1(15),16,18-triene-17-sulfinate
CID 20583456
methanamine;2-pyrrolidin-1-ylaniline
CID 143665772
3,4-dihydro-2H-1,5-benzodioxepine-7-sulfinyl chloride
CID 130948581
1-cyclopropyl-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfinyl)ethanone
CID 113318636
N-(2-piperidin-1-ylphenyl)-2,3-dihydro-1,4-benzodioxine-6-carboxamide
CID 2996637
2-(2,3-dihydro-1,4-benzoxazin-4-yl)aniline
CID 82391483
3-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfinylmethyl)-4,5-dimethyl-1,2,4-triazole
CID 86798713
1-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfinyl)propan-2-one
CID 115480444
N-[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfinyl)ethyl]propan-1-amine
CID 115480272
2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfinyl)butan-1-amine
CID 113318647
2,5,8,11,14-pentaoxabicyclo[13.4.0]nonadeca-1(15),16,18-triene-17-sulfinic acid
CID 20583457
3-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfinyl)butan-2-one
CID 115480448

Frequently Asked Questions

What is the IUPAC name of 3,4-dihydro-2H-1,5-benzodioxepine-7-sulfinate;2-pyrrolidin-1-ylaniline?
The IUPAC name of 3,4-dihydro-2H-1,5-benzodioxepine-7-sulfinate;2-pyrrolidin-1-ylaniline (CID 156797037) is 3,4-dihydro-2H-1,5-benzodioxepine-7-sulfinate;2-pyrrolidin-1-ylaniline.
What is the SMILES notation for 3,4-dihydro-2H-1,5-benzodioxepine-7-sulfinate;2-pyrrolidin-1-ylaniline?
The canonical SMILES for 3,4-dihydro-2H-1,5-benzodioxepine-7-sulfinate;2-pyrrolidin-1-ylaniline is Nc1ccccc1N1CCCC1.O=S([O-])c1ccc2c(c1)OCCCO2.
What is the InChIKey of 3,4-dihydro-2H-1,5-benzodioxepine-7-sulfinate;2-pyrrolidin-1-ylaniline?
The InChIKey is SMCKATJIXYCBII-UHFFFAOYSA-M. The full InChI is InChI=1S/C10H14N2.C9H10O4S/c11-9-5-1-2-6-10(9)12-7-3-4-8-12;10-14(11)7-2-3-8-9(6-7)13-5-1-4-12-8/h1-2,5-6H,3-4,7-8,11H2;2-3,6H,1,4-5H2,(H,10,11)/p-1.
What are the key properties of 3,4-dihydro-2H-1,5-benzodioxepine-7-sulfinate;2-pyrrolidin-1-ylaniline?
3,4-dihydro-2H-1,5-benzodioxepine-7-sulfinate;2-pyrrolidin-1-ylaniline has a molecular weight of 375.47 g/mol, XLogP of 2.95, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-dihydro-2H-1,5-benzodioxepine-7-sulfinate;2-pyrrolidin-1-ylaniline is sourced from PubChem (CID 156797037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).