N-(1,3-benzodioxol-5-ylmethyl)-2-[2-(4-methylanilino)-2-oxoethyl]sulfanylbenzamide

C24H22N2O4S — CID 26011725

IUPACN-(1,3-benzodioxol-5-ylmethyl)-2-[2-(4-methylanilino)-2-oxoethyl]sulfanylbenzamide
SMILESCc1ccc(NC(=O)CSc2ccccc2C(=O)NCc2ccc3c(c2)OCO3)cc1
InChIInChI=1S/C24H22N2O4S/c1-16-6-9-18(10-7-16)26-23(27)14-31-22-5-3-2-4-19(22)24(28)25-13-17-8-11-20-21(12-17)30-15-29-20/h2-12H,13-15H2,1H3,(H,25,28)(H,26,27)
InChIKeyNGQUQEMOVXRDQZ-UHFFFAOYSA-N
MW434.52 g/mol
LogP4.38
Rot. Bonds7

About N-(1,3-benzodioxol-5-ylmethyl)-2-[2-(4-methylanilino)-2-oxoethyl]sulfanylbenzamide

N-(1,3-benzodioxol-5-ylmethyl)-2-[2-(4-methylanilino)-2-oxoethyl]sulfanylbenzamide (PubChem CID 26011725) has the molecular formula C24H22N2O4S and a molecular weight of 434.52 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-ylmethyl)-2-[2-(4-methylanilino)-2-oxoethyl]sulfanylbenzamide.

Molecular Properties

Compound NameN-(1,3-benzodioxol-5-ylmethyl)-2-[2-(4-methylanilino)-2-oxoethyl]sulfanylbenzamide
PubChem CID26011725
Molecular FormulaC24H22N2O4S
Molecular Weight434.52 g/mol
Exact Mass434.13
IUPAC NameN-(1,3-benzodioxol-5-ylmethyl)-2-[2-(4-methylanilino)-2-oxoethyl]sulfanylbenzamide
SMILESCc1ccc(NC(=O)CSc2ccccc2C(=O)NCc2ccc3c(c2)OCO3)cc1
InChIInChI=1S/C24H22N2O4S/c1-16-6-9-18(10-7-16)26-23(27)14-31-22-5-3-2-4-19(22)24(28)25-13-17-8-11-20-21(12-17)30-15-29-20/h2-12H,13-15H2,1H3,(H,25,28)(H,26,27)
InChIKeyNGQUQEMOVXRDQZ-UHFFFAOYSA-N
XLogP4.38
TPSA76.66 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.52
LogP ≤ 54.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

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CID 1085339
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CID 1091334
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CID 2085274
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CID 2161037
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CID 2205199
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CID 2207130
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Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-2-[2-(4-methylanilino)-2-oxoethyl]sulfanylbenzamide?
The IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-2-[2-(4-methylanilino)-2-oxoethyl]sulfanylbenzamide (CID 26011725) is N-(1,3-benzodioxol-5-ylmethyl)-2-[2-(4-methylanilino)-2-oxoethyl]sulfanylbenzamide.
What is the SMILES notation for N-(1,3-benzodioxol-5-ylmethyl)-2-[2-(4-methylanilino)-2-oxoethyl]sulfanylbenzamide?
The canonical SMILES for N-(1,3-benzodioxol-5-ylmethyl)-2-[2-(4-methylanilino)-2-oxoethyl]sulfanylbenzamide is Cc1ccc(NC(=O)CSc2ccccc2C(=O)NCc2ccc3c(c2)OCO3)cc1.
What is the InChIKey of N-(1,3-benzodioxol-5-ylmethyl)-2-[2-(4-methylanilino)-2-oxoethyl]sulfanylbenzamide?
The InChIKey is NGQUQEMOVXRDQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22N2O4S/c1-16-6-9-18(10-7-16)26-23(27)14-31-22-5-3-2-4-19(22)24(28)25-13-17-8-11-20-21(12-17)30-15-29-20/h2-12H,13-15H2,1H3,(H,25,28)(H,26,27).
What are the key properties of N-(1,3-benzodioxol-5-ylmethyl)-2-[2-(4-methylanilino)-2-oxoethyl]sulfanylbenzamide?
N-(1,3-benzodioxol-5-ylmethyl)-2-[2-(4-methylanilino)-2-oxoethyl]sulfanylbenzamide has a molecular weight of 434.52 g/mol, XLogP of 4.38, 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)-2-[2-(4-methylanilino)-2-oxoethyl]sulfanylbenzamide is sourced from PubChem (CID 26011725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).