N-[3-[2-(1,3-benzodioxol-5-ylamino)-2-oxo-1-phenylethyl]sulfanylphenyl]-3-methylbenzamide

C29H24N2O4S — CID 18906977

IUPACN-[3-[2-(1,3-benzodioxol-5-ylamino)-2-oxo-1-phenylethyl]sulfanylphenyl]-3-methylbenzamide
SMILESCc1cccc(C(=O)Nc2cccc(SC(C(=O)Nc3ccc4c(c3)OCO4)c3ccccc3)c2)c1
InChIInChI=1S/C29H24N2O4S/c1-19-7-5-10-21(15-19)28(32)30-22-11-6-12-24(16-22)36-27(20-8-3-2-4-9-20)29(33)31-23-13-14-25-26(17-23)35-18-34-25/h2-17,27H,18H2,1H3,(H,30,32)(H,31,33)
InChIKeyVFXAOKPOBAJYNA-UHFFFAOYSA-N
MW496.59 g/mol
LogP6.45
Rot. Bonds7

About N-[3-[2-(1,3-benzodioxol-5-ylamino)-2-oxo-1-phenylethyl]sulfanylphenyl]-3-methylbenzamide

N-[3-[2-(1,3-benzodioxol-5-ylamino)-2-oxo-1-phenylethyl]sulfanylphenyl]-3-methylbenzamide (PubChem CID 18906977) has the molecular formula C29H24N2O4S and a molecular weight of 496.59 g/mol. Its IUPAC name is N-[3-[2-(1,3-benzodioxol-5-ylamino)-2-oxo-1-phenylethyl]sulfanylphenyl]-3-methylbenzamide.

Molecular Properties

Compound NameN-[3-[2-(1,3-benzodioxol-5-ylamino)-2-oxo-1-phenylethyl]sulfanylphenyl]-3-methylbenzamide
PubChem CID18906977
Molecular FormulaC29H24N2O4S
Molecular Weight496.59 g/mol
Exact Mass496.15
IUPAC NameN-[3-[2-(1,3-benzodioxol-5-ylamino)-2-oxo-1-phenylethyl]sulfanylphenyl]-3-methylbenzamide
SMILESCc1cccc(C(=O)Nc2cccc(SC(C(=O)Nc3ccc4c(c3)OCO4)c3ccccc3)c2)c1
InChIInChI=1S/C29H24N2O4S/c1-19-7-5-10-21(15-19)28(32)30-22-11-6-12-24(16-22)36-27(20-8-3-2-4-9-20)29(33)31-23-13-14-25-26(17-23)35-18-34-25/h2-17,27H,18H2,1H3,(H,30,32)(H,31,33)
InChIKeyVFXAOKPOBAJYNA-UHFFFAOYSA-N
XLogP6.45
TPSA76.66 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500496.59
LogP ≤ 56.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-[3-[2-(4-fluoroanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]-3-methylbenzamide
CID 18906951
N-[(Z)-3-[3-[2-(1,3-benzodioxol-5-ylamino)-2-oxo-1-phenylethyl]sulfanylanilino]-1-(4-methylphenyl)-3-oxoprop-1-en-2-yl]benzamide
CID 19313946
2-(3-acetamidophenyl)sulfanyl-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-phenylacetamide
CID 18901216
N-[4-[2-(1,3-benzodioxol-5-ylamino)-2-oxo-1-phenylethyl]sulfanylphenyl]naphthalene-2-carboxamide
CID 21168462
4-[3-[2-(1,3-benzodioxol-5-ylamino)-2-oxo-1-phenylethyl]sulfanylanilino]-4-oxobutanoic acid
CID 18897269
N-[3-[2-(2-bromoanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]-3-methylbenzamide
CID 18906909
N-[3-[2-(2-ethyl-6-methylanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]-3-methylbenzamide
CID 18906949
4-fluoro-N-[3-[2-(3-methylanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]benzamide
CID 18904339
N-[3-[2-[(9-ethylcarbazol-3-yl)amino]-2-oxo-1-phenylethyl]sulfanylphenyl]-3-methylbenzamide
CID 19298949
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-phenyl-2-[3-(phenylcarbamothioylamino)phenyl]sulfanylacetamide
CID 19316537
N-[3-[2-(2,4-dimethoxyanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]-3-methylbenzamide
CID 18906942
N-(1,3-benzodioxol-5-yl)-3-(2-methylpropanoylamino)benzamide
CID 649011

Frequently Asked Questions

What is the IUPAC name of N-[3-[2-(1,3-benzodioxol-5-ylamino)-2-oxo-1-phenylethyl]sulfanylphenyl]-3-methylbenzamide?
The IUPAC name of N-[3-[2-(1,3-benzodioxol-5-ylamino)-2-oxo-1-phenylethyl]sulfanylphenyl]-3-methylbenzamide (CID 18906977) is N-[3-[2-(1,3-benzodioxol-5-ylamino)-2-oxo-1-phenylethyl]sulfanylphenyl]-3-methylbenzamide.
What is the SMILES notation for N-[3-[2-(1,3-benzodioxol-5-ylamino)-2-oxo-1-phenylethyl]sulfanylphenyl]-3-methylbenzamide?
The canonical SMILES for N-[3-[2-(1,3-benzodioxol-5-ylamino)-2-oxo-1-phenylethyl]sulfanylphenyl]-3-methylbenzamide is Cc1cccc(C(=O)Nc2cccc(SC(C(=O)Nc3ccc4c(c3)OCO4)c3ccccc3)c2)c1.
What is the InChIKey of N-[3-[2-(1,3-benzodioxol-5-ylamino)-2-oxo-1-phenylethyl]sulfanylphenyl]-3-methylbenzamide?
The InChIKey is VFXAOKPOBAJYNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H24N2O4S/c1-19-7-5-10-21(15-19)28(32)30-22-11-6-12-24(16-22)36-27(20-8-3-2-4-9-20)29(33)31-23-13-14-25-26(17-23)35-18-34-25/h2-17,27H,18H2,1H3,(H,30,32)(H,31,33).
What are the key properties of N-[3-[2-(1,3-benzodioxol-5-ylamino)-2-oxo-1-phenylethyl]sulfanylphenyl]-3-methylbenzamide?
N-[3-[2-(1,3-benzodioxol-5-ylamino)-2-oxo-1-phenylethyl]sulfanylphenyl]-3-methylbenzamide has a molecular weight of 496.59 g/mol, XLogP of 6.45, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[2-(1,3-benzodioxol-5-ylamino)-2-oxo-1-phenylethyl]sulfanylphenyl]-3-methylbenzamide is sourced from PubChem (CID 18906977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).