triethyl(phenylmethoxycarbonylsulfamoyl)azanium

C14H23N2O4S+ — CID 11301482

IUPACtriethyl(phenylmethoxycarbonylsulfamoyl)azanium
SMILESCC[N+](CC)(CC)S(=O)(=O)NC(=O)OCc1ccccc1
InChIInChI=1S/C14H22N2O4S/c1-4-16(5-2,6-3)21(18,19)15-14(17)20-12-13-10-8-7-9-11-13/h7-11H,4-6,12H2,1-3H3/p+1
InChIKeyPVECCKAYDJYTNU-UHFFFAOYSA-O
MW315.41 g/mol
LogP2.03
Rot. Bonds7

About triethyl(phenylmethoxycarbonylsulfamoyl)azanium

triethyl(phenylmethoxycarbonylsulfamoyl)azanium (PubChem CID 11301482) has the molecular formula C14H23N2O4S+ and a molecular weight of 315.41 g/mol. Its IUPAC name is triethyl(phenylmethoxycarbonylsulfamoyl)azanium.

Molecular Properties

Compound Nametriethyl(phenylmethoxycarbonylsulfamoyl)azanium
PubChem CID11301482
Molecular FormulaC14H23N2O4S+
Molecular Weight315.41 g/mol
Exact Mass315.14
IUPAC Nametriethyl(phenylmethoxycarbonylsulfamoyl)azanium
SMILESCC[N+](CC)(CC)S(=O)(=O)NC(=O)OCc1ccccc1
InChIInChI=1S/C14H22N2O4S/c1-4-16(5-2,6-3)21(18,19)15-14(17)20-12-13-10-8-7-9-11-13/h7-11H,4-6,12H2,1-3H3/p+1
InChIKeyPVECCKAYDJYTNU-UHFFFAOYSA-O
XLogP2.03
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.41
LogP ≤ 52.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

benzyl N-(butan-2-ylsulfamoyl)carbamate
CID 176960952
benzyl N-(methoxycarbonylamino)carbamate
CID 71669783
benzyl N-[1-(2,6-dimethoxyphenyl)ethylsulfamoyl]carbamate
CID 122179860
benzyl N-(methylamino)carbamate;hydrochloride
CID 24801390
benzyl N-(carbamoylamino)carbamate
CID 141421180
benzyl N-(4-methoxyphenyl)sulfonylcarbamate
CID 122231425
benzyl N-cyclohexylsulfonylcarbamate
CID 122231428
benzyl N-ethylcarbamate;ethane;molecular hydrogen
CID 143096019
CID 67966725
CID 67966725
benzyl N-(4-hydroxyhexan-3-yl)carbamate
CID 131068956
benzyl N-(2-methylsulfonyl(1,2-13C2)ethyl)carbamate
CID 57370115
benzyl N-(phenylmethoxycarbonylaminomethyl)carbamate
CID 13001569

Frequently Asked Questions

What is the IUPAC name of triethyl(phenylmethoxycarbonylsulfamoyl)azanium?
The IUPAC name of triethyl(phenylmethoxycarbonylsulfamoyl)azanium (CID 11301482) is triethyl(phenylmethoxycarbonylsulfamoyl)azanium.
What is the SMILES notation for triethyl(phenylmethoxycarbonylsulfamoyl)azanium?
The canonical SMILES for triethyl(phenylmethoxycarbonylsulfamoyl)azanium is CC[N+](CC)(CC)S(=O)(=O)NC(=O)OCc1ccccc1.
What is the InChIKey of triethyl(phenylmethoxycarbonylsulfamoyl)azanium?
The InChIKey is PVECCKAYDJYTNU-UHFFFAOYSA-O. The full InChI is InChI=1S/C14H22N2O4S/c1-4-16(5-2,6-3)21(18,19)15-14(17)20-12-13-10-8-7-9-11-13/h7-11H,4-6,12H2,1-3H3/p+1.
What are the key properties of triethyl(phenylmethoxycarbonylsulfamoyl)azanium?
triethyl(phenylmethoxycarbonylsulfamoyl)azanium has a molecular weight of 315.41 g/mol, XLogP of 2.03, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for triethyl(phenylmethoxycarbonylsulfamoyl)azanium is sourced from PubChem (CID 11301482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).