2-[[2-(4-hydroxyanilino)-2-oxoethyl]sulfamoyl]-N-(2-pyrrolidin-1-ylethyl)benzamide

C21H26N4O5S — CID 146623978

IUPAC2-[[2-(4-hydroxyanilino)-2-oxoethyl]sulfamoyl]-N-(2-pyrrolidin-1-ylethyl)benzamide
SMILESO=C(CNS(=O)(=O)c1ccccc1C(=O)NCCN1CCCC1)Nc1ccc(O)cc1
InChIInChI=1S/C21H26N4O5S/c26-17-9-7-16(8-10-17)24-20(27)15-23-31(29,30)19-6-2-1-5-18(19)21(28)22-11-14-25-12-3-4-13-25/h1-2,5-10,23,26H,3-4,11-15H2,(H,22,28)(H,24,27)
InChIKeyCKYGMFLSYPZZTI-UHFFFAOYSA-N
MW446.53 g/mol
LogP1.13
Rot. Bonds9

About 2-[[2-(4-hydroxyanilino)-2-oxoethyl]sulfamoyl]-N-(2-pyrrolidin-1-ylethyl)benzamide

2-[[2-(4-hydroxyanilino)-2-oxoethyl]sulfamoyl]-N-(2-pyrrolidin-1-ylethyl)benzamide (PubChem CID 146623978) has the molecular formula C21H26N4O5S and a molecular weight of 446.53 g/mol. Its IUPAC name is 2-[[2-(4-hydroxyanilino)-2-oxoethyl]sulfamoyl]-N-(2-pyrrolidin-1-ylethyl)benzamide.

Molecular Properties

Compound Name2-[[2-(4-hydroxyanilino)-2-oxoethyl]sulfamoyl]-N-(2-pyrrolidin-1-ylethyl)benzamide
PubChem CID146623978
Molecular FormulaC21H26N4O5S
Molecular Weight446.53 g/mol
Exact Mass446.16
IUPAC Name2-[[2-(4-hydroxyanilino)-2-oxoethyl]sulfamoyl]-N-(2-pyrrolidin-1-ylethyl)benzamide
SMILESO=C(CNS(=O)(=O)c1ccccc1C(=O)NCCN1CCCC1)Nc1ccc(O)cc1
InChIInChI=1S/C21H26N4O5S/c26-17-9-7-16(8-10-17)24-20(27)15-23-31(29,30)19-6-2-1-5-18(19)21(28)22-11-14-25-12-3-4-13-25/h1-2,5-10,23,26H,3-4,11-15H2,(H,22,28)(H,24,27)
InChIKeyCKYGMFLSYPZZTI-UHFFFAOYSA-N
XLogP1.13
TPSA127.84 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.53
LogP ≤ 51.13
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydroquinone', 'substructure': 'N/A'}

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Related Compounds

N-(4-hydroxyphenyl)-3-piperidin-1-ylsulfonylbenzamide
CID 3115504
Scp-1
CID 667575
N-[3-[[(2S)-2-amino-4-methylpentanoyl]sulfamoyl]phenyl]-4-hydroxybenzamide
CID 164623293
N-(4-hydroxyphenyl)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxamide
CID 2947616
5-[4-(4-Hydroxyphenyl)piperazin-1-yl]sulfonyl-1,3-dihydroindol-2-one
CID 44825297
2-[[2-(4-hydroxyanilino)-2-oxoethyl]sulfamoyl]-N-methylbenzamide
CID 146623941
N-[2-(3,4-dihydroxyphenyl)ethyl]-2-[[2-(4-hydroxyanilino)-2-oxoethyl]sulfamoyl]benzamide
CID 146663483
3-(1,1-dioxido-3-oxo-1,2-benzisothiazol-2(3H)-yl)-N-(2-hydroxyphenyl)propanamide
CID 835181
N-(4-hydroxyphenyl)-3-(4-morpholinylsulfonyl)benzamide
CID 1081958
2-(1,1-dioxido-3-oxobenzo[d]isothiazol-2(3H)-yl)-N-(4-ethoxyphenyl)propanamide
CID 16831166
N-(3-Hydroxyphenyl)-3-(pyrrolidin-1-ylsulfonyl)benzamide
CID 648227
2-chloro-N-(4-hydroxyphenyl)-5-(1-pyrrolidinylsulfonyl)benzamide
CID 1316845

Frequently Asked Questions

What is the IUPAC name of 2-[[2-(4-hydroxyanilino)-2-oxoethyl]sulfamoyl]-N-(2-pyrrolidin-1-ylethyl)benzamide?
The IUPAC name of 2-[[2-(4-hydroxyanilino)-2-oxoethyl]sulfamoyl]-N-(2-pyrrolidin-1-ylethyl)benzamide (CID 146623978) is 2-[[2-(4-hydroxyanilino)-2-oxoethyl]sulfamoyl]-N-(2-pyrrolidin-1-ylethyl)benzamide.
What is the SMILES notation for 2-[[2-(4-hydroxyanilino)-2-oxoethyl]sulfamoyl]-N-(2-pyrrolidin-1-ylethyl)benzamide?
The canonical SMILES for 2-[[2-(4-hydroxyanilino)-2-oxoethyl]sulfamoyl]-N-(2-pyrrolidin-1-ylethyl)benzamide is O=C(CNS(=O)(=O)c1ccccc1C(=O)NCCN1CCCC1)Nc1ccc(O)cc1.
What is the InChIKey of 2-[[2-(4-hydroxyanilino)-2-oxoethyl]sulfamoyl]-N-(2-pyrrolidin-1-ylethyl)benzamide?
The InChIKey is CKYGMFLSYPZZTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N4O5S/c26-17-9-7-16(8-10-17)24-20(27)15-23-31(29,30)19-6-2-1-5-18(19)21(28)22-11-14-25-12-3-4-13-25/h1-2,5-10,23,26H,3-4,11-15H2,(H,22,28)(H,24,27).
What are the key properties of 2-[[2-(4-hydroxyanilino)-2-oxoethyl]sulfamoyl]-N-(2-pyrrolidin-1-ylethyl)benzamide?
2-[[2-(4-hydroxyanilino)-2-oxoethyl]sulfamoyl]-N-(2-pyrrolidin-1-ylethyl)benzamide has a molecular weight of 446.53 g/mol, XLogP of 1.13, 9 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(4-hydroxyanilino)-2-oxoethyl]sulfamoyl]-N-(2-pyrrolidin-1-ylethyl)benzamide is sourced from PubChem (CID 146623978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).