ethyl N-[3-aminopropyl(benzyl)sulfamoyl]carbamate

C13H21N3O4S — CID 107366642

IUPACethyl N-[3-aminopropyl(benzyl)sulfamoyl]carbamate
SMILESCCOC(=O)NS(=O)(=O)N(CCCN)Cc1ccccc1
InChIInChI=1S/C13H21N3O4S/c1-2-20-13(17)15-21(18,19)16(10-6-9-14)11-12-7-4-3-5-8-12/h3-5,7-8H,2,6,9-11,14H2,1H3,(H,15,17)
InChIKeyIBMHQZQEQHJDPX-UHFFFAOYSA-N
MW315.40 g/mol
LogP0.83
Rot. Bonds8

About ethyl N-[3-aminopropyl(benzyl)sulfamoyl]carbamate

ethyl N-[3-aminopropyl(benzyl)sulfamoyl]carbamate (PubChem CID 107366642) has the molecular formula C13H21N3O4S and a molecular weight of 315.40 g/mol. Its IUPAC name is ethyl N-[3-aminopropyl(benzyl)sulfamoyl]carbamate.

Molecular Properties

Compound Nameethyl N-[3-aminopropyl(benzyl)sulfamoyl]carbamate
PubChem CID107366642
Molecular FormulaC13H21N3O4S
Molecular Weight315.40 g/mol
Exact Mass315.13
IUPAC Nameethyl N-[3-aminopropyl(benzyl)sulfamoyl]carbamate
SMILESCCOC(=O)NS(=O)(=O)N(CCCN)Cc1ccccc1
InChIInChI=1S/C13H21N3O4S/c1-2-20-13(17)15-21(18,19)16(10-6-9-14)11-12-7-4-3-5-8-12/h3-5,7-8H,2,6,9-11,14H2,1H3,(H,15,17)
InChIKeyIBMHQZQEQHJDPX-UHFFFAOYSA-N
XLogP0.83
TPSA101.73 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.40
LogP ≤ 50.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

Ethyl benzylcarbamate
CID 75801
tert-butyl N-(benzylsulfamoyl)carbamate
CID 17757567
ethyl N-[4-(benzylamino)-4-oxobutyl]carbamate
CID 145963872
ethyl N-[5-(benzylamino)-5-oxopentyl]carbamate
CID 90064049
ethyl N-[[4-[(ethoxycarbonylamino)methyl]phenyl]methyl]carbamate
CID 2165506
N-Benzyl-N'-boc-ethylenediamine
CID 10634443
tert-butyl N-(benzylsulfamoyl)-N-prop-2-enylcarbamate
CID 42628497
Ethyl (1-phenylethyl)carbamate
CID 229069
Carbamic acid, benzyl-, 2-(diethylamino)ethyl ester, monohydrochloride
CID 58415
Carbamic acid, (((phenylmethyl)amino)sulfonyl)-, 2-chloroethyl ester
CID 3071318
Carbamic acid, methyl((methyl(phenylmethyl)amino)sulfonyl)-, 2-chloroethyl ester
CID 3088088
Carbamic acid, methyl(((1-phenylethyl)amino)sulfonyl)-, 2-chloroethyl ester
CID 3088089

Frequently Asked Questions

What is the IUPAC name of ethyl N-[3-aminopropyl(benzyl)sulfamoyl]carbamate?
The IUPAC name of ethyl N-[3-aminopropyl(benzyl)sulfamoyl]carbamate (CID 107366642) is ethyl N-[3-aminopropyl(benzyl)sulfamoyl]carbamate.
What is the SMILES notation for ethyl N-[3-aminopropyl(benzyl)sulfamoyl]carbamate?
The canonical SMILES for ethyl N-[3-aminopropyl(benzyl)sulfamoyl]carbamate is CCOC(=O)NS(=O)(=O)N(CCCN)Cc1ccccc1.
What is the InChIKey of ethyl N-[3-aminopropyl(benzyl)sulfamoyl]carbamate?
The InChIKey is IBMHQZQEQHJDPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21N3O4S/c1-2-20-13(17)15-21(18,19)16(10-6-9-14)11-12-7-4-3-5-8-12/h3-5,7-8H,2,6,9-11,14H2,1H3,(H,15,17).
What are the key properties of ethyl N-[3-aminopropyl(benzyl)sulfamoyl]carbamate?
ethyl N-[3-aminopropyl(benzyl)sulfamoyl]carbamate has a molecular weight of 315.40 g/mol, XLogP of 0.83, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl N-[3-aminopropyl(benzyl)sulfamoyl]carbamate is sourced from PubChem (CID 107366642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).