methyl 3-[[2-[1,3-benzodioxol-5-yl(methylsulfonyl)amino]acetyl]amino]-4-chlorobenzoate

C18H17ClN2O7S — CID 2227163

IUPACmethyl 3-[[2-[1,3-benzodioxol-5-yl(methylsulfonyl)amino]acetyl]amino]-4-chlorobenzoate
SMILESCOC(=O)c1ccc(Cl)c(NC(=O)CN(c2ccc3c(c2)OCO3)S(C)(=O)=O)c1
InChIInChI=1S/C18H17ClN2O7S/c1-26-18(23)11-3-5-13(19)14(7-11)20-17(22)9-21(29(2,24)25)12-4-6-15-16(8-12)28-10-27-15/h3-8H,9-10H2,1-2H3,(H,20,22)
InChIKeyZERSVPOQUZQCCP-UHFFFAOYSA-N
MW440.86 g/mol
LogP2.26
Rot. Bonds6

About methyl 3-[[2-[1,3-benzodioxol-5-yl(methylsulfonyl)amino]acetyl]amino]-4-chlorobenzoate

methyl 3-[[2-[1,3-benzodioxol-5-yl(methylsulfonyl)amino]acetyl]amino]-4-chlorobenzoate (PubChem CID 2227163) has the molecular formula C18H17ClN2O7S and a molecular weight of 440.86 g/mol. Its IUPAC name is methyl 3-[[2-[1,3-benzodioxol-5-yl(methylsulfonyl)amino]acetyl]amino]-4-chlorobenzoate.

Molecular Properties

Compound Namemethyl 3-[[2-[1,3-benzodioxol-5-yl(methylsulfonyl)amino]acetyl]amino]-4-chlorobenzoate
PubChem CID2227163
Molecular FormulaC18H17ClN2O7S
Molecular Weight440.86 g/mol
Exact Mass440.04
IUPAC Namemethyl 3-[[2-[1,3-benzodioxol-5-yl(methylsulfonyl)amino]acetyl]amino]-4-chlorobenzoate
SMILESCOC(=O)c1ccc(Cl)c(NC(=O)CN(c2ccc3c(c2)OCO3)S(C)(=O)=O)c1
InChIInChI=1S/C18H17ClN2O7S/c1-26-18(23)11-3-5-13(19)14(7-11)20-17(22)9-21(29(2,24)25)12-4-6-15-16(8-12)28-10-27-15/h3-8H,9-10H2,1-2H3,(H,20,22)
InChIKeyZERSVPOQUZQCCP-UHFFFAOYSA-N
XLogP2.26
TPSA111.24 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.86
LogP ≤ 52.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze methyl 3-[[2-[1,3-benzodioxol-5-yl(methylsulfonyl)amino]acetyl]amino]-4-chlorobenzoate with MolForge

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Related Compounds

methyl 4-chloro-3-[[2-(3-chloro-4-fluoro-N-methylsulfonylanilino)acetyl]amino]benzoate
CID 2228942
methyl 4-chloro-3-[[2-(4-iodo-N-methylsulfonylanilino)acetyl]amino]benzoate
CID 2209535
2-[1,3-benzodioxol-5-yl(methylsulfonyl)amino]-N-(4-chlorophenyl)acetamide
CID 6488401
methyl 4-chloro-3-[[2-(N-methylsulfonyl-3-nitroanilino)acetyl]amino]benzoate
CID 21371778
ethyl 4-[[2-[1,3-benzodioxol-5-yl(methylsulfonyl)amino]acetyl]amino]benzoate
CID 1289277
N-(1,3-benzodioxol-5-yl)-2-(4-chloro-N-methylsulfonylanilino)acetamide
CID 1148607
methyl 4-chloro-3-[[2-[cyclopentyl(methylsulfonyl)amino]acetyl]amino]benzoate
CID 113148972
2-[1,3-benzodioxol-5-yl(methylsulfonyl)amino]-N-(3-methoxypropyl)acetamide
CID 2219429
methyl 3-[[3-(1,3-benzodioxol-5-ylamino)-3-oxopropyl]amino]-4-chlorobenzoate
CID 109041573
methyl 3-[[2-[N-(benzenesulfonyl)-4-ethylanilino]acetyl]amino]-4-chlorobenzoate
CID 126271518
methyl 2-[[2-[1,3-benzodioxol-5-yl(ethylsulfonyl)amino]acetyl]amino]-4,5-dimethoxybenzoate
CID 21173853
N-(1,3-benzodioxol-5-ylmethyl)-2-(3-chloro-4-methoxy-N-methylsulfonylanilino)acetamide
CID 1090564

Frequently Asked Questions

What is the IUPAC name of methyl 3-[[2-[1,3-benzodioxol-5-yl(methylsulfonyl)amino]acetyl]amino]-4-chlorobenzoate?
The IUPAC name of methyl 3-[[2-[1,3-benzodioxol-5-yl(methylsulfonyl)amino]acetyl]amino]-4-chlorobenzoate (CID 2227163) is methyl 3-[[2-[1,3-benzodioxol-5-yl(methylsulfonyl)amino]acetyl]amino]-4-chlorobenzoate.
What is the SMILES notation for methyl 3-[[2-[1,3-benzodioxol-5-yl(methylsulfonyl)amino]acetyl]amino]-4-chlorobenzoate?
The canonical SMILES for methyl 3-[[2-[1,3-benzodioxol-5-yl(methylsulfonyl)amino]acetyl]amino]-4-chlorobenzoate is COC(=O)c1ccc(Cl)c(NC(=O)CN(c2ccc3c(c2)OCO3)S(C)(=O)=O)c1.
What is the InChIKey of methyl 3-[[2-[1,3-benzodioxol-5-yl(methylsulfonyl)amino]acetyl]amino]-4-chlorobenzoate?
The InChIKey is ZERSVPOQUZQCCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17ClN2O7S/c1-26-18(23)11-3-5-13(19)14(7-11)20-17(22)9-21(29(2,24)25)12-4-6-15-16(8-12)28-10-27-15/h3-8H,9-10H2,1-2H3,(H,20,22).
What are the key properties of methyl 3-[[2-[1,3-benzodioxol-5-yl(methylsulfonyl)amino]acetyl]amino]-4-chlorobenzoate?
methyl 3-[[2-[1,3-benzodioxol-5-yl(methylsulfonyl)amino]acetyl]amino]-4-chlorobenzoate has a molecular weight of 440.86 g/mol, XLogP of 2.26, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[2-[1,3-benzodioxol-5-yl(methylsulfonyl)amino]acetyl]amino]-4-chlorobenzoate is sourced from PubChem (CID 2227163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).