[2-[2-(butylamino)-2-oxoethyl]phenyl] sulfamate

C12H18N2O4S — CID 70535528

IUPAC[2-[2-(butylamino)-2-oxoethyl]phenyl] sulfamate
SMILESCCCCNC(=O)Cc1ccccc1OS(N)(=O)=O
InChIInChI=1S/C12H18N2O4S/c1-2-3-8-14-12(15)9-10-6-4-5-7-11(10)18-19(13,16)17/h4-7H,2-3,8-9H2,1H3,(H,14,15)(H2,13,16,17)
InChIKeyJHXUBSVACXKLKL-UHFFFAOYSA-N
MW286.35 g/mol
LogP0.73
Rot. Bonds7

About [2-[2-(butylamino)-2-oxoethyl]phenyl] sulfamate

[2-[2-(butylamino)-2-oxoethyl]phenyl] sulfamate (PubChem CID 70535528) has the molecular formula C12H18N2O4S and a molecular weight of 286.35 g/mol. Its IUPAC name is [2-[2-(butylamino)-2-oxoethyl]phenyl] sulfamate.

Molecular Properties

Compound Name[2-[2-(butylamino)-2-oxoethyl]phenyl] sulfamate
PubChem CID70535528
Molecular FormulaC12H18N2O4S
Molecular Weight286.35 g/mol
Exact Mass286.10
IUPAC Name[2-[2-(butylamino)-2-oxoethyl]phenyl] sulfamate
SMILESCCCCNC(=O)Cc1ccccc1OS(N)(=O)=O
InChIInChI=1S/C12H18N2O4S/c1-2-3-8-14-12(15)9-10-6-4-5-7-11(10)18-19(13,16)17/h4-7H,2-3,8-9H2,1H3,(H,14,15)(H2,13,16,17)
InChIKeyJHXUBSVACXKLKL-UHFFFAOYSA-N
XLogP0.73
TPSA98.49 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.35
LogP ≤ 50.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

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2-[2-(octylamino)-2-oxoethyl]benzoic acid
CID 104601721
N-butyl-N'-[(2-methylphenyl)methyl]oxamide
CID 2174476
2-(2-bromophenyl)-N-pentylacetamide
CID 113098374
1-butyl-3-[(2-hydroxyphenyl)methyl]urea
CID 115598931
[2-[2-(butoxycarbonylamino)ethyl]phenyl] methanesulfonate
CID 88708329
N-(2-hydroxyethyl)-2-(2-methoxyphenyl)acetamide
CID 43388864
N-butyl-4-[(2-methylphenyl)methylsulfamoyl]benzamide
CID 109058575
N-butyl-2-(1-methylpyridin-1-ium-2-yl)acetamide
CID 71420034
2-naphthalen-1-yl-N-octadecylacetamide
CID 71334923

Frequently Asked Questions

What is the IUPAC name of [2-[2-(butylamino)-2-oxoethyl]phenyl] sulfamate?
The IUPAC name of [2-[2-(butylamino)-2-oxoethyl]phenyl] sulfamate (CID 70535528) is [2-[2-(butylamino)-2-oxoethyl]phenyl] sulfamate.
What is the SMILES notation for [2-[2-(butylamino)-2-oxoethyl]phenyl] sulfamate?
The canonical SMILES for [2-[2-(butylamino)-2-oxoethyl]phenyl] sulfamate is CCCCNC(=O)Cc1ccccc1OS(N)(=O)=O.
What is the InChIKey of [2-[2-(butylamino)-2-oxoethyl]phenyl] sulfamate?
The InChIKey is JHXUBSVACXKLKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N2O4S/c1-2-3-8-14-12(15)9-10-6-4-5-7-11(10)18-19(13,16)17/h4-7H,2-3,8-9H2,1H3,(H,14,15)(H2,13,16,17).
What are the key properties of [2-[2-(butylamino)-2-oxoethyl]phenyl] sulfamate?
[2-[2-(butylamino)-2-oxoethyl]phenyl] sulfamate has a molecular weight of 286.35 g/mol, XLogP of 0.73, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[2-(butylamino)-2-oxoethyl]phenyl] sulfamate is sourced from PubChem (CID 70535528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).