[2-oxo-2-(4-sulfamoylanilino)ethyl] 3-methyl-2-[(4-methylbenzoyl)amino]butanoate

C21H25N3O6S — CID 55305619

IUPAC[2-oxo-2-(4-sulfamoylanilino)ethyl] 3-methyl-2-[(4-methylbenzoyl)amino]butanoate
SMILESCc1ccc(C(=O)NC(C(=O)OCC(=O)Nc2ccc(S(N)(=O)=O)cc2)C(C)C)cc1
InChIInChI=1S/C21H25N3O6S/c1-13(2)19(24-20(26)15-6-4-14(3)5-7-15)21(27)30-12-18(25)23-16-8-10-17(11-9-16)31(22,28)29/h4-11,13,19H,12H2,1-3H3,(H,23,25)(H,24,26)(H2,22,28,29)
InChIKeyDZMLIBPASUQQDT-UHFFFAOYSA-N
MW447.51 g/mol
LogP1.58
Rot. Bonds8

About [2-oxo-2-(4-sulfamoylanilino)ethyl] 3-methyl-2-[(4-methylbenzoyl)amino]butanoate

[2-oxo-2-(4-sulfamoylanilino)ethyl] 3-methyl-2-[(4-methylbenzoyl)amino]butanoate (PubChem CID 55305619) has the molecular formula C21H25N3O6S and a molecular weight of 447.51 g/mol. Its IUPAC name is [2-oxo-2-(4-sulfamoylanilino)ethyl] 3-methyl-2-[(4-methylbenzoyl)amino]butanoate.

Molecular Properties

Compound Name[2-oxo-2-(4-sulfamoylanilino)ethyl] 3-methyl-2-[(4-methylbenzoyl)amino]butanoate
PubChem CID55305619
Molecular FormulaC21H25N3O6S
Molecular Weight447.51 g/mol
Exact Mass447.15
IUPAC Name[2-oxo-2-(4-sulfamoylanilino)ethyl] 3-methyl-2-[(4-methylbenzoyl)amino]butanoate
SMILESCc1ccc(C(=O)NC(C(=O)OCC(=O)Nc2ccc(S(N)(=O)=O)cc2)C(C)C)cc1
InChIInChI=1S/C21H25N3O6S/c1-13(2)19(24-20(26)15-6-4-14(3)5-7-15)21(27)30-12-18(25)23-16-8-10-17(11-9-16)31(22,28)29/h4-11,13,19H,12H2,1-3H3,(H,23,25)(H,24,26)(H2,22,28,29)
InChIKeyDZMLIBPASUQQDT-UHFFFAOYSA-N
XLogP1.58
TPSA144.66 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.51
LogP ≤ 51.58
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

[2-(4-methylsulfonylanilino)-2-oxoethyl] (2S)-3-methyl-2-[(3-methylbenzoyl)amino]butanoate
CID 55926396
[2-(4-methylanilino)-2-oxoethyl] 2-[(3,5-dimethoxybenzoyl)amino]-3-methylbutanoate
CID 55306175
[2-[3-(dimethylsulfamoyl)-4-methylanilino]-2-oxoethyl] 3-methyl-2-[(4-methylbenzoyl)amino]butanoate
CID 55305613
[2-[(6-methoxy-3-pyridinyl)amino]-2-oxoethyl] (2R)-3-methyl-2-[(4-methylbenzoyl)amino]butanoate
CID 7987092
[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl] 3-methyl-2-[(4-methylbenzoyl)amino]butanoate
CID 4783320
[2-(4-methylanilino)-2-oxoethyl] 2-[(2-fluorobenzoyl)amino]-3-methylbutanoate
CID 78728936
[2-(4-methylsulfonylanilino)-2-oxoethyl] (2S)-3-methyl-2-[(2-methylbenzoyl)amino]butanoate
CID 55936756
[2-(4-methylanilino)-2-oxoethyl] (2S)-2-(benzenesulfonamido)-3-methylbutanoate
CID 2606384
[2-(4-ethylanilino)-2-oxoethyl] 2-[(4-ethoxybenzoyl)amino]-3-methylbutanoate
CID 55305811
[2-(3-methylanilino)-2-oxoethyl] 2-[(4-fluorobenzoyl)amino]-3-methylbutanoate
CID 78605042
N-[(2S,3S)-3-methyl-1-oxo-1-(4-sulfamoylanilino)pentan-2-yl]benzamide
CID 9034859
[2-oxo-2-[4-(trifluoromethoxy)anilino]ethyl] 2-benzamido-3-methylbutanoate
CID 55315824

Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-(4-sulfamoylanilino)ethyl] 3-methyl-2-[(4-methylbenzoyl)amino]butanoate?
The IUPAC name of [2-oxo-2-(4-sulfamoylanilino)ethyl] 3-methyl-2-[(4-methylbenzoyl)amino]butanoate (CID 55305619) is [2-oxo-2-(4-sulfamoylanilino)ethyl] 3-methyl-2-[(4-methylbenzoyl)amino]butanoate.
What is the SMILES notation for [2-oxo-2-(4-sulfamoylanilino)ethyl] 3-methyl-2-[(4-methylbenzoyl)amino]butanoate?
The canonical SMILES for [2-oxo-2-(4-sulfamoylanilino)ethyl] 3-methyl-2-[(4-methylbenzoyl)amino]butanoate is Cc1ccc(C(=O)NC(C(=O)OCC(=O)Nc2ccc(S(N)(=O)=O)cc2)C(C)C)cc1.
What is the InChIKey of [2-oxo-2-(4-sulfamoylanilino)ethyl] 3-methyl-2-[(4-methylbenzoyl)amino]butanoate?
The InChIKey is DZMLIBPASUQQDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N3O6S/c1-13(2)19(24-20(26)15-6-4-14(3)5-7-15)21(27)30-12-18(25)23-16-8-10-17(11-9-16)31(22,28)29/h4-11,13,19H,12H2,1-3H3,(H,23,25)(H,24,26)(H2,22,28,29).
What are the key properties of [2-oxo-2-(4-sulfamoylanilino)ethyl] 3-methyl-2-[(4-methylbenzoyl)amino]butanoate?
[2-oxo-2-(4-sulfamoylanilino)ethyl] 3-methyl-2-[(4-methylbenzoyl)amino]butanoate has a molecular weight of 447.51 g/mol, XLogP of 1.58, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-(4-sulfamoylanilino)ethyl] 3-methyl-2-[(4-methylbenzoyl)amino]butanoate is sourced from PubChem (CID 55305619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).