N-(1,3-benzodioxol-5-ylmethyl)-3-[(3,4-dimethylphenyl)sulfonylamino]propanamide

C19H22N2O5S — CID 2107696

IUPACN-(1,3-benzodioxol-5-ylmethyl)-3-[(3,4-dimethylphenyl)sulfonylamino]propanamide
SMILESCc1ccc(S(=O)(=O)NCCC(=O)NCc2ccc3c(c2)OCO3)cc1C
InChIInChI=1S/C19H22N2O5S/c1-13-3-5-16(9-14(13)2)27(23,24)21-8-7-19(22)20-11-15-4-6-17-18(10-15)26-12-25-17/h3-6,9-10,21H,7-8,11-12H2,1-2H3,(H,20,22)
InChIKeyZGCQPOBEHTYVBA-UHFFFAOYSA-N
MW390.46 g/mol
LogP2.02
Rot. Bonds7

About N-(1,3-benzodioxol-5-ylmethyl)-3-[(3,4-dimethylphenyl)sulfonylamino]propanamide

N-(1,3-benzodioxol-5-ylmethyl)-3-[(3,4-dimethylphenyl)sulfonylamino]propanamide (PubChem CID 2107696) has the molecular formula C19H22N2O5S and a molecular weight of 390.46 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-ylmethyl)-3-[(3,4-dimethylphenyl)sulfonylamino]propanamide.

Molecular Properties

Compound NameN-(1,3-benzodioxol-5-ylmethyl)-3-[(3,4-dimethylphenyl)sulfonylamino]propanamide
PubChem CID2107696
Molecular FormulaC19H22N2O5S
Molecular Weight390.46 g/mol
Exact Mass390.12
IUPAC NameN-(1,3-benzodioxol-5-ylmethyl)-3-[(3,4-dimethylphenyl)sulfonylamino]propanamide
SMILESCc1ccc(S(=O)(=O)NCCC(=O)NCc2ccc3c(c2)OCO3)cc1C
InChIInChI=1S/C19H22N2O5S/c1-13-3-5-16(9-14(13)2)27(23,24)21-8-7-19(22)20-11-15-4-6-17-18(10-15)26-12-25-17/h3-6,9-10,21H,7-8,11-12H2,1-2H3,(H,20,22)
InChIKeyZGCQPOBEHTYVBA-UHFFFAOYSA-N
XLogP2.02
TPSA93.73 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.46
LogP ≤ 52.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-3-[(3,4-dimethylphenyl)sulfonylamino]propanamide?
The IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-3-[(3,4-dimethylphenyl)sulfonylamino]propanamide (CID 2107696) is N-(1,3-benzodioxol-5-ylmethyl)-3-[(3,4-dimethylphenyl)sulfonylamino]propanamide.
What is the SMILES notation for N-(1,3-benzodioxol-5-ylmethyl)-3-[(3,4-dimethylphenyl)sulfonylamino]propanamide?
The canonical SMILES for N-(1,3-benzodioxol-5-ylmethyl)-3-[(3,4-dimethylphenyl)sulfonylamino]propanamide is Cc1ccc(S(=O)(=O)NCCC(=O)NCc2ccc3c(c2)OCO3)cc1C.
What is the InChIKey of N-(1,3-benzodioxol-5-ylmethyl)-3-[(3,4-dimethylphenyl)sulfonylamino]propanamide?
The InChIKey is ZGCQPOBEHTYVBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22N2O5S/c1-13-3-5-16(9-14(13)2)27(23,24)21-8-7-19(22)20-11-15-4-6-17-18(10-15)26-12-25-17/h3-6,9-10,21H,7-8,11-12H2,1-2H3,(H,20,22).
What are the key properties of N-(1,3-benzodioxol-5-ylmethyl)-3-[(3,4-dimethylphenyl)sulfonylamino]propanamide?
N-(1,3-benzodioxol-5-ylmethyl)-3-[(3,4-dimethylphenyl)sulfonylamino]propanamide has a molecular weight of 390.46 g/mol, XLogP of 2.02, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzodioxol-5-ylmethyl)-3-[(3,4-dimethylphenyl)sulfonylamino]propanamide is sourced from PubChem (CID 2107696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).