N-[[(3S)-1-(2-methoxyethyl)pyrrolidin-3-yl]methyl]-N-methyl-3,4-dihydro-2H-1,5-benzodioxepine-7-sulfonamide

C18H28N2O5S — CID 164642640

IUPACN-[[(3S)-1-(2-methoxyethyl)pyrrolidin-3-yl]methyl]-N-methyl-3,4-dihydro-2H-1,5-benzodioxepine-7-sulfonamide
SMILESCOCCN1CC[C@H](CN(C)S(=O)(=O)c2ccc3c(c2)OCCCO3)C1
InChIInChI=1S/C18H28N2O5S/c1-19(13-15-6-7-20(14-15)8-11-23-2)26(21,22)16-4-5-17-18(12-16)25-10-3-9-24-17/h4-5,12,15H,3,6-11,13-14H2,1-2H3/t15-/m1/s1
InChIKeyPYZYOXLSDAKJHJ-OAHLLOKOSA-N
MW384.50 g/mol
LogP1.44
Rot. Bonds7

About N-[[(3S)-1-(2-methoxyethyl)pyrrolidin-3-yl]methyl]-N-methyl-3,4-dihydro-2H-1,5-benzodioxepine-7-sulfonamide

N-[[(3S)-1-(2-methoxyethyl)pyrrolidin-3-yl]methyl]-N-methyl-3,4-dihydro-2H-1,5-benzodioxepine-7-sulfonamide (PubChem CID 164642640) has the molecular formula C18H28N2O5S and a molecular weight of 384.50 g/mol. Its IUPAC name is N-[[(3S)-1-(2-methoxyethyl)pyrrolidin-3-yl]methyl]-N-methyl-3,4-dihydro-2H-1,5-benzodioxepine-7-sulfonamide.

Molecular Properties

Compound NameN-[[(3S)-1-(2-methoxyethyl)pyrrolidin-3-yl]methyl]-N-methyl-3,4-dihydro-2H-1,5-benzodioxepine-7-sulfonamide
PubChem CID164642640
Molecular FormulaC18H28N2O5S
Molecular Weight384.50 g/mol
Exact Mass384.17
IUPAC NameN-[[(3S)-1-(2-methoxyethyl)pyrrolidin-3-yl]methyl]-N-methyl-3,4-dihydro-2H-1,5-benzodioxepine-7-sulfonamide
SMILESCOCCN1CC[C@H](CN(C)S(=O)(=O)c2ccc3c(c2)OCCCO3)C1
InChIInChI=1S/C18H28N2O5S/c1-19(13-15-6-7-20(14-15)8-11-23-2)26(21,22)16-4-5-17-18(12-16)25-10-3-9-24-17/h4-5,12,15H,3,6-11,13-14H2,1-2H3/t15-/m1/s1
InChIKeyPYZYOXLSDAKJHJ-OAHLLOKOSA-N
XLogP1.44
TPSA68.31 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.50
LogP ≤ 51.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[[(3S)-1-(2-methoxyethyl)pyrrolidin-3-yl]methyl]-N-methyl-3,4-dihydro-2H-1,5-benzodioxepine-7-sulfonamide?
The IUPAC name of N-[[(3S)-1-(2-methoxyethyl)pyrrolidin-3-yl]methyl]-N-methyl-3,4-dihydro-2H-1,5-benzodioxepine-7-sulfonamide (CID 164642640) is N-[[(3S)-1-(2-methoxyethyl)pyrrolidin-3-yl]methyl]-N-methyl-3,4-dihydro-2H-1,5-benzodioxepine-7-sulfonamide.
What is the SMILES notation for N-[[(3S)-1-(2-methoxyethyl)pyrrolidin-3-yl]methyl]-N-methyl-3,4-dihydro-2H-1,5-benzodioxepine-7-sulfonamide?
The canonical SMILES for N-[[(3S)-1-(2-methoxyethyl)pyrrolidin-3-yl]methyl]-N-methyl-3,4-dihydro-2H-1,5-benzodioxepine-7-sulfonamide is COCCN1CC[C@H](CN(C)S(=O)(=O)c2ccc3c(c2)OCCCO3)C1.
What is the InChIKey of N-[[(3S)-1-(2-methoxyethyl)pyrrolidin-3-yl]methyl]-N-methyl-3,4-dihydro-2H-1,5-benzodioxepine-7-sulfonamide?
The InChIKey is PYZYOXLSDAKJHJ-OAHLLOKOSA-N. The full InChI is InChI=1S/C18H28N2O5S/c1-19(13-15-6-7-20(14-15)8-11-23-2)26(21,22)16-4-5-17-18(12-16)25-10-3-9-24-17/h4-5,12,15H,3,6-11,13-14H2,1-2H3/t15-/m1/s1.
What are the key properties of N-[[(3S)-1-(2-methoxyethyl)pyrrolidin-3-yl]methyl]-N-methyl-3,4-dihydro-2H-1,5-benzodioxepine-7-sulfonamide?
N-[[(3S)-1-(2-methoxyethyl)pyrrolidin-3-yl]methyl]-N-methyl-3,4-dihydro-2H-1,5-benzodioxepine-7-sulfonamide has a molecular weight of 384.50 g/mol, XLogP of 1.44, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(3S)-1-(2-methoxyethyl)pyrrolidin-3-yl]methyl]-N-methyl-3,4-dihydro-2H-1,5-benzodioxepine-7-sulfonamide is sourced from PubChem (CID 164642640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).