N-[1-[2-(4-chloro-2-hydroxy-5-phenylanilino)acetyl]piperidin-4-yl]ethenesulfonamide

C21H24ClN3O4S — CID 123884094

IUPACN-[1-[2-(4-chloro-2-hydroxy-5-phenylanilino)acetyl]piperidin-4-yl]ethenesulfonamide
SMILESC=CS(=O)(=O)NC1CCN(C(=O)CNc2cc(-c3ccccc3)c(Cl)cc2O)CC1
InChIInChI=1S/C21H24ClN3O4S/c1-2-30(28,29)24-16-8-10-25(11-9-16)21(27)14-23-19-12-17(18(22)13-20(19)26)15-6-4-3-5-7-15/h2-7,12-13,16,23-24,26H,1,8-11,14H2
InChIKeyAPIRXBQQSZQLOE-UHFFFAOYSA-N
MW449.96 g/mol
LogP3.18
Rot. Bonds7

About N-[1-[2-(4-chloro-2-hydroxy-5-phenylanilino)acetyl]piperidin-4-yl]ethenesulfonamide

N-[1-[2-(4-chloro-2-hydroxy-5-phenylanilino)acetyl]piperidin-4-yl]ethenesulfonamide (PubChem CID 123884094) has the molecular formula C21H24ClN3O4S and a molecular weight of 449.96 g/mol. Its IUPAC name is N-[1-[2-(4-chloro-2-hydroxy-5-phenylanilino)acetyl]piperidin-4-yl]ethenesulfonamide.

Molecular Properties

Compound NameN-[1-[2-(4-chloro-2-hydroxy-5-phenylanilino)acetyl]piperidin-4-yl]ethenesulfonamide
PubChem CID123884094
Molecular FormulaC21H24ClN3O4S
Molecular Weight449.96 g/mol
Exact Mass449.12
IUPAC NameN-[1-[2-(4-chloro-2-hydroxy-5-phenylanilino)acetyl]piperidin-4-yl]ethenesulfonamide
SMILESC=CS(=O)(=O)NC1CCN(C(=O)CNc2cc(-c3ccccc3)c(Cl)cc2O)CC1
InChIInChI=1S/C21H24ClN3O4S/c1-2-30(28,29)24-16-8-10-25(11-9-16)21(27)14-23-19-12-17(18(22)13-20(19)26)15-6-4-3-5-7-15/h2-7,12-13,16,23-24,26H,1,8-11,14H2
InChIKeyAPIRXBQQSZQLOE-UHFFFAOYSA-N
XLogP3.18
TPSA98.74 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.96
LogP ≤ 53.18
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-[1-[2-(4-chloro-5-methoxy-2-methylanilino)acetyl]piperidin-4-yl]ethenesulfonamide
CID 123618131
N-[1-[3-(2,4-dichlorophenyl)propanoyl]piperidin-4-yl]ethenesulfonamide
CID 149101841
N-[1-[2-(4-chloro-2-hydroxy-5-methylanilino)acetyl]piperidin-4-yl]prop-2-enamide;ethane
CID 142573040
1-[1-[2-[4-chloro-5-(4-chlorophenyl)-2-methoxyanilino]acetyl]piperidin-4-yl]prop-2-en-1-one
CID 134599273
N-[1-[2-(4,5-dichloro-2-ethylphenoxy)acetyl]piperidin-4-yl]ethenesulfonamide
CID 71815890
N-[1-[2-(2,4-dichloro-5-ethylphenoxy)acetyl]piperidin-4-yl]ethenesulfonamide
CID 157238457
N-[1-[2-(2-chloro-5-iodo-4-methylphenoxy)acetyl]piperidin-4-yl]ethenesulfonamide
CID 170069508
N-[1-[2-(5-bromo-2-chloro-4-methylphenoxy)acetyl]piperidin-4-yl]ethenesulfonamide
CID 170069523
N-[1-[2-(2-bromo-4-methylphenoxy)acetyl]piperidin-4-yl]ethenesulfonamide
CID 170069452
1-[2-(2,4-dichloroanilino)acetyl]piperidine-4-carboxylic acid
CID 103232277
4-chloro-5-[2-[4-(ethenylsulfonylamino)piperidin-1-yl]-2-oxoethoxy]-N-ethyl-2-methylbenzamide
CID 170069559
2,4-dichloro-5-[2-[4-(ethenylsulfonylamino)piperidin-1-yl]-2-oxoethoxy]-N-(2-hydroxyethyl)benzamide
CID 123750889

Frequently Asked Questions

What is the IUPAC name of N-[1-[2-(4-chloro-2-hydroxy-5-phenylanilino)acetyl]piperidin-4-yl]ethenesulfonamide?
The IUPAC name of N-[1-[2-(4-chloro-2-hydroxy-5-phenylanilino)acetyl]piperidin-4-yl]ethenesulfonamide (CID 123884094) is N-[1-[2-(4-chloro-2-hydroxy-5-phenylanilino)acetyl]piperidin-4-yl]ethenesulfonamide.
What is the SMILES notation for N-[1-[2-(4-chloro-2-hydroxy-5-phenylanilino)acetyl]piperidin-4-yl]ethenesulfonamide?
The canonical SMILES for N-[1-[2-(4-chloro-2-hydroxy-5-phenylanilino)acetyl]piperidin-4-yl]ethenesulfonamide is C=CS(=O)(=O)NC1CCN(C(=O)CNc2cc(-c3ccccc3)c(Cl)cc2O)CC1.
What is the InChIKey of N-[1-[2-(4-chloro-2-hydroxy-5-phenylanilino)acetyl]piperidin-4-yl]ethenesulfonamide?
The InChIKey is APIRXBQQSZQLOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24ClN3O4S/c1-2-30(28,29)24-16-8-10-25(11-9-16)21(27)14-23-19-12-17(18(22)13-20(19)26)15-6-4-3-5-7-15/h2-7,12-13,16,23-24,26H,1,8-11,14H2.
What are the key properties of N-[1-[2-(4-chloro-2-hydroxy-5-phenylanilino)acetyl]piperidin-4-yl]ethenesulfonamide?
N-[1-[2-(4-chloro-2-hydroxy-5-phenylanilino)acetyl]piperidin-4-yl]ethenesulfonamide has a molecular weight of 449.96 g/mol, XLogP of 3.18, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[2-(4-chloro-2-hydroxy-5-phenylanilino)acetyl]piperidin-4-yl]ethenesulfonamide is sourced from PubChem (CID 123884094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).