N-ethyl-N-[2-[[4-[phenoxy(phenyl)sulfamoyl]benzoyl]amino]acetyl]piperazin-1-amine oxide;hydrochloride

C27H32ClN5O6S — CID 87471127

IUPACN-ethyl-N-[2-[[4-[phenoxy(phenyl)sulfamoyl]benzoyl]amino]acetyl]piperazin-1-amine oxide;hydrochloride
SMILESCC[N+]([O-])(C(=O)CNC(=O)c1ccc(S(=O)(=O)N(Oc2ccccc2)c2ccccc2)cc1)N1CCNCC1.Cl
InChIInChI=1S/C27H31N5O6S.ClH/c1-2-32(35,30-19-17-28-18-20-30)26(33)21-29-27(34)22-13-15-25(16-14-22)39(36,37)31(23-9-5-3-6-10-23)38-24-11-7-4-8-12-24;/h3-16,28H,2,17-21H2,1H3,(H,29,34);1H
InChIKeyWCSIIDYYUMJKNT-UHFFFAOYSA-N
MW590.10 g/mol
LogP2.71
Rot. Bonds10

About N-ethyl-N-[2-[[4-[phenoxy(phenyl)sulfamoyl]benzoyl]amino]acetyl]piperazin-1-amine oxide;hydrochloride

N-ethyl-N-[2-[[4-[phenoxy(phenyl)sulfamoyl]benzoyl]amino]acetyl]piperazin-1-amine oxide;hydrochloride (PubChem CID 87471127) has the molecular formula C27H32ClN5O6S and a molecular weight of 590.10 g/mol. Its IUPAC name is N-ethyl-N-[2-[[4-[phenoxy(phenyl)sulfamoyl]benzoyl]amino]acetyl]piperazin-1-amine oxide;hydrochloride.

Molecular Properties

Compound NameN-ethyl-N-[2-[[4-[phenoxy(phenyl)sulfamoyl]benzoyl]amino]acetyl]piperazin-1-amine oxide;hydrochloride
PubChem CID87471127
Molecular FormulaC27H32ClN5O6S
Molecular Weight590.10 g/mol
Exact Mass589.18
IUPAC NameN-ethyl-N-[2-[[4-[phenoxy(phenyl)sulfamoyl]benzoyl]amino]acetyl]piperazin-1-amine oxide;hydrochloride
SMILESCC[N+]([O-])(C(=O)CNC(=O)c1ccc(S(=O)(=O)N(Oc2ccccc2)c2ccccc2)cc1)N1CCNCC1.Cl
InChIInChI=1S/C27H31N5O6S.ClH/c1-2-32(35,30-19-17-28-18-20-30)26(33)21-29-27(34)22-13-15-25(16-14-22)39(36,37)31(23-9-5-3-6-10-23)38-24-11-7-4-8-12-24;/h3-16,28H,2,17-21H2,1H3,(H,29,34);1H
InChIKeyWCSIIDYYUMJKNT-UHFFFAOYSA-N
XLogP2.71
TPSA131.11 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500590.10
LogP ≤ 52.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Related Compounds

N-[2-[ethyl(pyrrolidin-1-yl)amino]-2-oxoethyl]-4-[phenoxy(phenyl)sulfamoyl]benzamide
CID 87473295
N-[2-[ethyl(methylamino)amino]-2-oxoethyl]-4-[phenoxy(phenyl)sulfamoyl]benzamide;hydrochloride
CID 87471937
4-[(4-bromo-2-chlorophenoxy)-phenylsulfamoyl]-N-(2-oxo-2-piperazin-1-ylethyl)benzamide;hydrochloride
CID 87504158
4-[[3-(diethylamino)phenoxy]-phenylsulfamoyl]-N-[[4-(piperidin-4-ylmethyl)phenyl]methyl]benzamide
CID 87486307
4-[(4-bromophenoxy)-phenylsulfamoyl]-N-(4-piperidin-4-ylbutyl)benzamide
CID 87485640
N-[2-(1H-indol-5-ylamino)-2-oxoethyl]-4-[phenoxy(phenyl)sulfamoyl]benzamide
CID 87471771
N-[2-(1,3-benzothiazol-2-ylamino)-2-oxoethyl]-4-[phenoxy(phenyl)sulfamoyl]benzamide
CID 87472130
N-[2-[butyl(piperidin-1-yl)amino]-2-oxoethyl]-4-[(2,4-dichlorophenoxy)-phenylsulfamoyl]benzamide
CID 91369414
tert-butyl 4-[[[1-[[4-[phenoxy(phenyl)sulfamoyl]benzoyl]amino]cyclopropanecarbonyl]amino]methyl]piperidine-1-carboxylate
CID 87471303
4-[(2,4-dichlorophenoxy)-phenylsulfamoyl]-N-[2-oxo-2-(4-piperidin-4-ylbutylamino)ethyl]benzamide;hydrochloride
CID 87471136
4-[[3-(diethylamino)phenoxy]-phenylsulfamoyl]-N-[4-(2-pyrrolidin-1-ylethyl)cyclohexyl]benzamide
CID 87486436
ethyl 2-[[4-[(2-chloro-4-fluorophenoxy)-phenylsulfamoyl]benzoyl]amino]acetate
CID 87471816

Frequently Asked Questions

What is the IUPAC name of N-ethyl-N-[2-[[4-[phenoxy(phenyl)sulfamoyl]benzoyl]amino]acetyl]piperazin-1-amine oxide;hydrochloride?
The IUPAC name of N-ethyl-N-[2-[[4-[phenoxy(phenyl)sulfamoyl]benzoyl]amino]acetyl]piperazin-1-amine oxide;hydrochloride (CID 87471127) is N-ethyl-N-[2-[[4-[phenoxy(phenyl)sulfamoyl]benzoyl]amino]acetyl]piperazin-1-amine oxide;hydrochloride.
What is the SMILES notation for N-ethyl-N-[2-[[4-[phenoxy(phenyl)sulfamoyl]benzoyl]amino]acetyl]piperazin-1-amine oxide;hydrochloride?
The canonical SMILES for N-ethyl-N-[2-[[4-[phenoxy(phenyl)sulfamoyl]benzoyl]amino]acetyl]piperazin-1-amine oxide;hydrochloride is CC[N+]([O-])(C(=O)CNC(=O)c1ccc(S(=O)(=O)N(Oc2ccccc2)c2ccccc2)cc1)N1CCNCC1.Cl.
What is the InChIKey of N-ethyl-N-[2-[[4-[phenoxy(phenyl)sulfamoyl]benzoyl]amino]acetyl]piperazin-1-amine oxide;hydrochloride?
The InChIKey is WCSIIDYYUMJKNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31N5O6S.ClH/c1-2-32(35,30-19-17-28-18-20-30)26(33)21-29-27(34)22-13-15-25(16-14-22)39(36,37)31(23-9-5-3-6-10-23)38-24-11-7-4-8-12-24;/h3-16,28H,2,17-21H2,1H3,(H,29,34);1H.
What are the key properties of N-ethyl-N-[2-[[4-[phenoxy(phenyl)sulfamoyl]benzoyl]amino]acetyl]piperazin-1-amine oxide;hydrochloride?
N-ethyl-N-[2-[[4-[phenoxy(phenyl)sulfamoyl]benzoyl]amino]acetyl]piperazin-1-amine oxide;hydrochloride has a molecular weight of 590.10 g/mol, XLogP of 2.71, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-N-[2-[[4-[phenoxy(phenyl)sulfamoyl]benzoyl]amino]acetyl]piperazin-1-amine oxide;hydrochloride is sourced from PubChem (CID 87471127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).