N-[5-(diethylsulfamoyl)-2-hydroxyphenyl]-2-[(3S)-3-methylpiperidin-1-ium-1-yl]acetamide

C18H30N3O4S+ — CID 7392316

IUPACN-[5-(diethylsulfamoyl)-2-hydroxyphenyl]-2-[(3S)-3-methylpiperidin-1-ium-1-yl]acetamide
SMILESCCN(CC)S(=O)(=O)c1ccc(O)c(NC(=O)C[NH+]2CCC[C@H](C)C2)c1
InChIInChI=1S/C18H29N3O4S/c1-4-21(5-2)26(24,25)15-8-9-17(22)16(11-15)19-18(23)13-20-10-6-7-14(3)12-20/h8-9,11,14,22H,4-7,10,12-13H2,1-3H3,(H,19,23)/p+1/t14-/m0/s1
InChIKeyATAQZSMIADPWRT-AWEZNQCLSA-O
MW384.52 g/mol
LogP0.68
Rot. Bonds7

About N-[5-(diethylsulfamoyl)-2-hydroxyphenyl]-2-[(3S)-3-methylpiperidin-1-ium-1-yl]acetamide

N-[5-(diethylsulfamoyl)-2-hydroxyphenyl]-2-[(3S)-3-methylpiperidin-1-ium-1-yl]acetamide (PubChem CID 7392316) has the molecular formula C18H30N3O4S+ and a molecular weight of 384.52 g/mol. Its IUPAC name is N-[5-(diethylsulfamoyl)-2-hydroxyphenyl]-2-[(3S)-3-methylpiperidin-1-ium-1-yl]acetamide.

Molecular Properties

Compound NameN-[5-(diethylsulfamoyl)-2-hydroxyphenyl]-2-[(3S)-3-methylpiperidin-1-ium-1-yl]acetamide
PubChem CID7392316
Molecular FormulaC18H30N3O4S+
Molecular Weight384.52 g/mol
Exact Mass384.20
IUPAC NameN-[5-(diethylsulfamoyl)-2-hydroxyphenyl]-2-[(3S)-3-methylpiperidin-1-ium-1-yl]acetamide
SMILESCCN(CC)S(=O)(=O)c1ccc(O)c(NC(=O)C[NH+]2CCC[C@H](C)C2)c1
InChIInChI=1S/C18H29N3O4S/c1-4-21(5-2)26(24,25)15-8-9-17(22)16(11-15)19-18(23)13-20-10-6-7-14(3)12-20/h8-9,11,14,22H,4-7,10,12-13H2,1-3H3,(H,19,23)/p+1/t14-/m0/s1
InChIKeyATAQZSMIADPWRT-AWEZNQCLSA-O
XLogP0.68
TPSA91.15 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.52
LogP ≤ 50.68
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[4-(diethylsulfamoyl)phenyl]-2-pyrrolidin-1-ium-1-ylacetamide
CID 8901828
N-[2-[5-(diethylsulfamoyl)-2-hydroxyanilino]-2-oxoethyl]-3,5-dimethylbenzamide
CID 35995593
N-(2,4-difluorophenyl)-2-[(3S)-3-methylpiperidin-1-ium-1-yl]acetamide
CID 2681830
N-(4-acetamidophenyl)-2-[(3R)-3-methylpiperidin-1-ium-1-yl]acetamide
CID 8903579
2-[(4aR,8aS)-1,2,3,4,4a,5,6,7,8,8a-decahydroquinolin-1-ium-1-yl]-N-[5-(diethylsulfamoyl)-2-methylphenyl]acetamide
CID 11931281
(2S,4S)-N-[5-(diethylsulfamoyl)-2-hydroxyphenyl]-2-methylpiperidine-4-carboxamide;hydrochloride
CID 120631843
ethyl (3R)-1-[2-[3-(diethylsulfamoyl)anilino]-2-oxoethyl]piperidin-1-ium-3-carboxylate
CID 8532936
1-acetyl-N-[5-(diethylsulfamoyl)-2-hydroxyphenyl]piperidine-4-carboxamide
CID 166435529
2-[(3R)-3-methylpiperidin-1-ium-1-yl]-N-(4-piperidin-1-ylsulfonylphenyl)acetamide
CID 7434576
N-[2-chloro-5-(dimethylsulfamoyl)phenyl]-2-(4-methylpiperidin-1-ium-1-yl)acetamide
CID 7434668
N-[5-(diethylsulfamoyl)-2-hydroxyphenyl]-2-thiophen-3-ylacetamide
CID 17421204
2-[(3R)-3-methylpiperidin-1-ium-1-yl]-N-[4-[(3S)-3-methylpiperidin-1-yl]sulfonylphenyl]acetamide
CID 7116551

Frequently Asked Questions

What is the IUPAC name of N-[5-(diethylsulfamoyl)-2-hydroxyphenyl]-2-[(3S)-3-methylpiperidin-1-ium-1-yl]acetamide?
The IUPAC name of N-[5-(diethylsulfamoyl)-2-hydroxyphenyl]-2-[(3S)-3-methylpiperidin-1-ium-1-yl]acetamide (CID 7392316) is N-[5-(diethylsulfamoyl)-2-hydroxyphenyl]-2-[(3S)-3-methylpiperidin-1-ium-1-yl]acetamide.
What is the SMILES notation for N-[5-(diethylsulfamoyl)-2-hydroxyphenyl]-2-[(3S)-3-methylpiperidin-1-ium-1-yl]acetamide?
The canonical SMILES for N-[5-(diethylsulfamoyl)-2-hydroxyphenyl]-2-[(3S)-3-methylpiperidin-1-ium-1-yl]acetamide is CCN(CC)S(=O)(=O)c1ccc(O)c(NC(=O)C[NH+]2CCC[C@H](C)C2)c1.
What is the InChIKey of N-[5-(diethylsulfamoyl)-2-hydroxyphenyl]-2-[(3S)-3-methylpiperidin-1-ium-1-yl]acetamide?
The InChIKey is ATAQZSMIADPWRT-AWEZNQCLSA-O. The full InChI is InChI=1S/C18H29N3O4S/c1-4-21(5-2)26(24,25)15-8-9-17(22)16(11-15)19-18(23)13-20-10-6-7-14(3)12-20/h8-9,11,14,22H,4-7,10,12-13H2,1-3H3,(H,19,23)/p+1/t14-/m0/s1.
What are the key properties of N-[5-(diethylsulfamoyl)-2-hydroxyphenyl]-2-[(3S)-3-methylpiperidin-1-ium-1-yl]acetamide?
N-[5-(diethylsulfamoyl)-2-hydroxyphenyl]-2-[(3S)-3-methylpiperidin-1-ium-1-yl]acetamide has a molecular weight of 384.52 g/mol, XLogP of 0.68, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-(diethylsulfamoyl)-2-hydroxyphenyl]-2-[(3S)-3-methylpiperidin-1-ium-1-yl]acetamide is sourced from PubChem (CID 7392316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).