[2-(2-methylanilino)-2-oxoethyl] 4-pyrrolidin-1-ylsulfonylbenzoate

C20H22N2O5S — CID 2553785

IUPAC[2-(2-methylanilino)-2-oxoethyl] 4-pyrrolidin-1-ylsulfonylbenzoate
SMILESCc1ccccc1NC(=O)COC(=O)c1ccc(S(=O)(=O)N2CCCC2)cc1
InChIInChI=1S/C20H22N2O5S/c1-15-6-2-3-7-18(15)21-19(23)14-27-20(24)16-8-10-17(11-9-16)28(25,26)22-12-4-5-13-22/h2-3,6-11H,4-5,12-14H2,1H3,(H,21,23)
InChIKeyXMGIYTPMLUVOQH-UHFFFAOYSA-N
MW402.47 g/mol
LogP2.58
Rot. Bonds6

About [2-(2-methylanilino)-2-oxoethyl] 4-pyrrolidin-1-ylsulfonylbenzoate

[2-(2-methylanilino)-2-oxoethyl] 4-pyrrolidin-1-ylsulfonylbenzoate (PubChem CID 2553785) has the molecular formula C20H22N2O5S and a molecular weight of 402.47 g/mol. Its IUPAC name is [2-(2-methylanilino)-2-oxoethyl] 4-pyrrolidin-1-ylsulfonylbenzoate.

Molecular Properties

Compound Name[2-(2-methylanilino)-2-oxoethyl] 4-pyrrolidin-1-ylsulfonylbenzoate
PubChem CID2553785
Molecular FormulaC20H22N2O5S
Molecular Weight402.47 g/mol
Exact Mass402.12
IUPAC Name[2-(2-methylanilino)-2-oxoethyl] 4-pyrrolidin-1-ylsulfonylbenzoate
SMILESCc1ccccc1NC(=O)COC(=O)c1ccc(S(=O)(=O)N2CCCC2)cc1
InChIInChI=1S/C20H22N2O5S/c1-15-6-2-3-7-18(15)21-19(23)14-27-20(24)16-8-10-17(11-9-16)28(25,26)22-12-4-5-13-22/h2-3,6-11H,4-5,12-14H2,1H3,(H,21,23)
InChIKeyXMGIYTPMLUVOQH-UHFFFAOYSA-N
XLogP2.58
TPSA92.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.47
LogP ≤ 52.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[2-Oxo-2-(3-sulfamoylanilino)ethyl] 2-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanylbenzoate
CID 16287066
Methyl 2-(4-acetamidobenzenesulfonamido)benzoate
CID 726578
Methyl 4-(1-tosylpyrrolidine-2-carboxamido)benzoate
CID 4159774
Ethyl 4-(1-propanoyl-2,3-dihydro-1H-indole-5-sulfonamido)benzoate
CID 15990560
Ethyl 4-({N-[(4-methylphenyl)methyl]4-acetamidobenzenesulfonamido}methyl)benzoate
CID 4182816
2-{[2-Methyl-5-(4-morpholinylsulfonyl)benzoyl]amino}benzoic acid
CID 1251752
3-[4-(4-Methyl-piperazine-1-sulfonyl)-benzoylamino]-benzoic acid methyl ester
CID 655078
4-{2-[4-(Pyrrolidine-1-sulfonyl)-phenoxy]-acetylamino}-benzoic acid ethyl ester
CID 1084214
Methyl 3-(4-acetamidobenzenesulfonamido)-4-methylbenzoate
CID 1313100
Ethyl 3-({[4-(acetylamino)phenyl]sulfonyl}amino)benzoate
CID 1346476
(2-Morpholin-4-yl-2-oxoethyl) 4-[methyl(phenyl)sulfamoyl]benzoate
CID 2092477
(2-oxo-1H-quinolin-4-yl) 4-(dimethylsulfamoyl)benzoate
CID 2093655

Frequently Asked Questions

What is the IUPAC name of [2-(2-methylanilino)-2-oxoethyl] 4-pyrrolidin-1-ylsulfonylbenzoate?
The IUPAC name of [2-(2-methylanilino)-2-oxoethyl] 4-pyrrolidin-1-ylsulfonylbenzoate (CID 2553785) is [2-(2-methylanilino)-2-oxoethyl] 4-pyrrolidin-1-ylsulfonylbenzoate.
What is the SMILES notation for [2-(2-methylanilino)-2-oxoethyl] 4-pyrrolidin-1-ylsulfonylbenzoate?
The canonical SMILES for [2-(2-methylanilino)-2-oxoethyl] 4-pyrrolidin-1-ylsulfonylbenzoate is Cc1ccccc1NC(=O)COC(=O)c1ccc(S(=O)(=O)N2CCCC2)cc1.
What is the InChIKey of [2-(2-methylanilino)-2-oxoethyl] 4-pyrrolidin-1-ylsulfonylbenzoate?
The InChIKey is XMGIYTPMLUVOQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N2O5S/c1-15-6-2-3-7-18(15)21-19(23)14-27-20(24)16-8-10-17(11-9-16)28(25,26)22-12-4-5-13-22/h2-3,6-11H,4-5,12-14H2,1H3,(H,21,23).
What are the key properties of [2-(2-methylanilino)-2-oxoethyl] 4-pyrrolidin-1-ylsulfonylbenzoate?
[2-(2-methylanilino)-2-oxoethyl] 4-pyrrolidin-1-ylsulfonylbenzoate has a molecular weight of 402.47 g/mol, XLogP of 2.58, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2-methylanilino)-2-oxoethyl] 4-pyrrolidin-1-ylsulfonylbenzoate is sourced from PubChem (CID 2553785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).