N-[2-(1-benzyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl]-N-methyl-2,3-dihydro-1,4-benzodioxine-6-sulfonamide

C24H26N2O5S — CID 55327443

IUPACN-[2-(1-benzyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl]-N-methyl-2,3-dihydro-1,4-benzodioxine-6-sulfonamide
SMILESCc1cc(C(=O)CN(C)S(=O)(=O)c2ccc3c(c2)OCCO3)c(C)n1Cc1ccccc1
InChIInChI=1S/C24H26N2O5S/c1-17-13-21(18(2)26(17)15-19-7-5-4-6-8-19)22(27)16-25(3)32(28,29)20-9-10-23-24(14-20)31-12-11-30-23/h4-10,13-14H,11-12,15-16H2,1-3H3
InChIKeyBCWMKLINKGSOOX-UHFFFAOYSA-N
MW454.55 g/mol
LogP3.43
Rot. Bonds7

About N-[2-(1-benzyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl]-N-methyl-2,3-dihydro-1,4-benzodioxine-6-sulfonamide

N-[2-(1-benzyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl]-N-methyl-2,3-dihydro-1,4-benzodioxine-6-sulfonamide (PubChem CID 55327443) has the molecular formula C24H26N2O5S and a molecular weight of 454.55 g/mol. Its IUPAC name is N-[2-(1-benzyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl]-N-methyl-2,3-dihydro-1,4-benzodioxine-6-sulfonamide.

Molecular Properties

Compound NameN-[2-(1-benzyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl]-N-methyl-2,3-dihydro-1,4-benzodioxine-6-sulfonamide
PubChem CID55327443
Molecular FormulaC24H26N2O5S
Molecular Weight454.55 g/mol
Exact Mass454.16
IUPAC NameN-[2-(1-benzyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl]-N-methyl-2,3-dihydro-1,4-benzodioxine-6-sulfonamide
SMILESCc1cc(C(=O)CN(C)S(=O)(=O)c2ccc3c(c2)OCCO3)c(C)n1Cc1ccccc1
InChIInChI=1S/C24H26N2O5S/c1-17-13-21(18(2)26(17)15-19-7-5-4-6-8-19)22(27)16-25(3)32(28,29)20-9-10-23-24(14-20)31-12-11-30-23/h4-10,13-14H,11-12,15-16H2,1-3H3
InChIKeyBCWMKLINKGSOOX-UHFFFAOYSA-N
XLogP3.43
TPSA77.84 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.55
LogP ≤ 53.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[2-(1-benzyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl]-N-methyl-2,3-dihydro-1,4-benzodioxine-6-sulfonamide?
The IUPAC name of N-[2-(1-benzyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl]-N-methyl-2,3-dihydro-1,4-benzodioxine-6-sulfonamide (CID 55327443) is N-[2-(1-benzyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl]-N-methyl-2,3-dihydro-1,4-benzodioxine-6-sulfonamide.
What is the SMILES notation for N-[2-(1-benzyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl]-N-methyl-2,3-dihydro-1,4-benzodioxine-6-sulfonamide?
The canonical SMILES for N-[2-(1-benzyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl]-N-methyl-2,3-dihydro-1,4-benzodioxine-6-sulfonamide is Cc1cc(C(=O)CN(C)S(=O)(=O)c2ccc3c(c2)OCCO3)c(C)n1Cc1ccccc1.
What is the InChIKey of N-[2-(1-benzyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl]-N-methyl-2,3-dihydro-1,4-benzodioxine-6-sulfonamide?
The InChIKey is BCWMKLINKGSOOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26N2O5S/c1-17-13-21(18(2)26(17)15-19-7-5-4-6-8-19)22(27)16-25(3)32(28,29)20-9-10-23-24(14-20)31-12-11-30-23/h4-10,13-14H,11-12,15-16H2,1-3H3.
What are the key properties of N-[2-(1-benzyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl]-N-methyl-2,3-dihydro-1,4-benzodioxine-6-sulfonamide?
N-[2-(1-benzyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl]-N-methyl-2,3-dihydro-1,4-benzodioxine-6-sulfonamide has a molecular weight of 454.55 g/mol, XLogP of 3.43, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(1-benzyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl]-N-methyl-2,3-dihydro-1,4-benzodioxine-6-sulfonamide is sourced from PubChem (CID 55327443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).