methyl 3-[3-[(4-chlorophenyl)sulfonylamino]propanoylamino]-4-methylbenzoate

C18H19ClN2O5S — CID 9495078

IUPACmethyl 3-[3-[(4-chlorophenyl)sulfonylamino]propanoylamino]-4-methylbenzoate
SMILESCOC(=O)c1ccc(C)c(NC(=O)CCNS(=O)(=O)c2ccc(Cl)cc2)c1
InChIInChI=1S/C18H19ClN2O5S/c1-12-3-4-13(18(23)26-2)11-16(12)21-17(22)9-10-20-27(24,25)15-7-5-14(19)6-8-15/h3-8,11,20H,9-10H2,1-2H3,(H,21,22)
InChIKeyTWXWYSAJFQJUES-UHFFFAOYSA-N
MW410.88 g/mol
LogP2.74
Rot. Bonds7

About methyl 3-[3-[(4-chlorophenyl)sulfonylamino]propanoylamino]-4-methylbenzoate

methyl 3-[3-[(4-chlorophenyl)sulfonylamino]propanoylamino]-4-methylbenzoate (PubChem CID 9495078) has the molecular formula C18H19ClN2O5S and a molecular weight of 410.88 g/mol. Its IUPAC name is methyl 3-[3-[(4-chlorophenyl)sulfonylamino]propanoylamino]-4-methylbenzoate.

Molecular Properties

Compound Namemethyl 3-[3-[(4-chlorophenyl)sulfonylamino]propanoylamino]-4-methylbenzoate
PubChem CID9495078
Molecular FormulaC18H19ClN2O5S
Molecular Weight410.88 g/mol
Exact Mass410.07
IUPAC Namemethyl 3-[3-[(4-chlorophenyl)sulfonylamino]propanoylamino]-4-methylbenzoate
SMILESCOC(=O)c1ccc(C)c(NC(=O)CCNS(=O)(=O)c2ccc(Cl)cc2)c1
InChIInChI=1S/C18H19ClN2O5S/c1-12-3-4-13(18(23)26-2)11-16(12)21-17(22)9-10-20-27(24,25)15-7-5-14(19)6-8-15/h3-8,11,20H,9-10H2,1-2H3,(H,21,22)
InChIKeyTWXWYSAJFQJUES-UHFFFAOYSA-N
XLogP2.74
TPSA101.57 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.88
LogP ≤ 52.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 3-[3-(4-chlorophenyl)propanoylamino]-4-methylbenzoate
CID 41498932
3-[(4-tert-butylphenyl)sulfonylamino]-N-(5-chloro-2-methylphenyl)propanamide
CID 9403064
N-(5-chloro-2-methylphenyl)-3-[(4-ethoxyphenyl)sulfonylamino]propanamide
CID 26800125
N-(4-bromo-2-methylphenyl)-3-[(4-chlorophenyl)sulfonylamino]propanamide
CID 17225649
methyl 4-[3-(4-chlorophenyl)sulfonylpropanoylamino]-3-methylbenzoate
CID 38090367
methyl 4-[3-[(4-methylphenyl)sulfonylamino]propanoylamino]benzoate
CID 982255
methyl 3-[[2-(N-(4-chlorophenyl)sulfonyl-4-methylanilino)acetyl]amino]-4-methylbenzoate
CID 126414847
3-[(4-chlorophenyl)sulfonylamino]-N-(2,6-dimethylphenyl)propanamide
CID 17225634
3-[(4-chlorophenyl)sulfonylamino]-N-(3,5-dimethylphenyl)propanamide
CID 17225585
methyl 3-[[2-(5-chloro-2-methylanilino)-2-oxoethyl]amino]-4-methylbenzoate
CID 9104322
methyl 3-[3-(ethylamino)propanoylamino]-4-methylbenzoate
CID 62833574
3-(benzenesulfonamido)-N-(4-chloro-2-methylphenyl)propanamide
CID 26687749

Frequently Asked Questions

What is the IUPAC name of methyl 3-[3-[(4-chlorophenyl)sulfonylamino]propanoylamino]-4-methylbenzoate?
The IUPAC name of methyl 3-[3-[(4-chlorophenyl)sulfonylamino]propanoylamino]-4-methylbenzoate (CID 9495078) is methyl 3-[3-[(4-chlorophenyl)sulfonylamino]propanoylamino]-4-methylbenzoate.
What is the SMILES notation for methyl 3-[3-[(4-chlorophenyl)sulfonylamino]propanoylamino]-4-methylbenzoate?
The canonical SMILES for methyl 3-[3-[(4-chlorophenyl)sulfonylamino]propanoylamino]-4-methylbenzoate is COC(=O)c1ccc(C)c(NC(=O)CCNS(=O)(=O)c2ccc(Cl)cc2)c1.
What is the InChIKey of methyl 3-[3-[(4-chlorophenyl)sulfonylamino]propanoylamino]-4-methylbenzoate?
The InChIKey is TWXWYSAJFQJUES-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19ClN2O5S/c1-12-3-4-13(18(23)26-2)11-16(12)21-17(22)9-10-20-27(24,25)15-7-5-14(19)6-8-15/h3-8,11,20H,9-10H2,1-2H3,(H,21,22).
What are the key properties of methyl 3-[3-[(4-chlorophenyl)sulfonylamino]propanoylamino]-4-methylbenzoate?
methyl 3-[3-[(4-chlorophenyl)sulfonylamino]propanoylamino]-4-methylbenzoate has a molecular weight of 410.88 g/mol, XLogP of 2.74, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[3-[(4-chlorophenyl)sulfonylamino]propanoylamino]-4-methylbenzoate is sourced from PubChem (CID 9495078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).