tert-butyl N-(tert-butylsulfamoyl)-N-(3-chlorobutyl)carbamate

C13H27ClN2O4S — CID 154708735

IUPACtert-butyl N-(tert-butylsulfamoyl)-N-(3-chlorobutyl)carbamate
SMILESCC(Cl)CCN(C(=O)OC(C)(C)C)S(=O)(=O)NC(C)(C)C
InChIInChI=1S/C13H27ClN2O4S/c1-10(14)8-9-16(11(17)20-13(5,6)7)21(18,19)15-12(2,3)4/h10,15H,8-9H2,1-7H3
InChIKeyYGCLAWJBIFTJJX-UHFFFAOYSA-N
MW342.89 g/mol
LogP2.87
Rot. Bonds5

About tert-butyl N-(tert-butylsulfamoyl)-N-(3-chlorobutyl)carbamate

tert-butyl N-(tert-butylsulfamoyl)-N-(3-chlorobutyl)carbamate (PubChem CID 154708735) has the molecular formula C13H27ClN2O4S and a molecular weight of 342.89 g/mol. Its IUPAC name is tert-butyl N-(tert-butylsulfamoyl)-N-(3-chlorobutyl)carbamate.

Molecular Properties

Compound Nametert-butyl N-(tert-butylsulfamoyl)-N-(3-chlorobutyl)carbamate
PubChem CID154708735
Molecular FormulaC13H27ClN2O4S
Molecular Weight342.89 g/mol
Exact Mass342.14
IUPAC Nametert-butyl N-(tert-butylsulfamoyl)-N-(3-chlorobutyl)carbamate
SMILESCC(Cl)CCN(C(=O)OC(C)(C)C)S(=O)(=O)NC(C)(C)C
InChIInChI=1S/C13H27ClN2O4S/c1-10(14)8-9-16(11(17)20-13(5,6)7)21(18,19)15-12(2,3)4/h10,15H,8-9H2,1-7H3
InChIKeyYGCLAWJBIFTJJX-UHFFFAOYSA-N
XLogP2.87
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.89
LogP ≤ 52.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl N-(tert-butylsulfamoyl)-N-(3-chloro-3-methylbutyl)carbamate
CID 154708739
tert-butyl N-but-3-enyl-N-(ethylsulfamoyl)carbamate
CID 130367367
tert-butyl N-(2-chloroethylsulfamoyl)-N-(cyanomethyl)carbamate
CID 101088085
tert-butyl N-[2-(2-methylpentan-3-ylamino)ethyl]-N-propan-2-ylcarbamate
CID 107245904
tert-butyl N-ethyl-N-[[(2S)-pent-4-en-2-yl]sulfamoyl]carbamate
CID 167351432
tert-butyl N-[2-(butan-2-ylamino)ethyl]-N-methylcarbamate
CID 115716335
methyl 3-[(2-methylpropan-2-yl)oxycarbonyl-propan-2-ylamino]propanoate
CID 141040791
tert-butyl N-(2-chloroethyl)-N-[2-chloroethyl(1-diethoxyphosphorylethyl)sulfamoyl]carbamate
CID 10929003
methyl 4-[ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-methylbutanoate
CID 89026168
tert-butyl N-methyl-N-pentan-3-ylcarbamate
CID 63787817
tert-butyl N-ethyl-N-[(3R)-3-hydroxypentyl]carbamate
CID 89169679
tert-butyl N-butyl-N-sulfamoylcarbamate
CID 101365553

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-(tert-butylsulfamoyl)-N-(3-chlorobutyl)carbamate?
The IUPAC name of tert-butyl N-(tert-butylsulfamoyl)-N-(3-chlorobutyl)carbamate (CID 154708735) is tert-butyl N-(tert-butylsulfamoyl)-N-(3-chlorobutyl)carbamate.
What is the SMILES notation for tert-butyl N-(tert-butylsulfamoyl)-N-(3-chlorobutyl)carbamate?
The canonical SMILES for tert-butyl N-(tert-butylsulfamoyl)-N-(3-chlorobutyl)carbamate is CC(Cl)CCN(C(=O)OC(C)(C)C)S(=O)(=O)NC(C)(C)C.
What is the InChIKey of tert-butyl N-(tert-butylsulfamoyl)-N-(3-chlorobutyl)carbamate?
The InChIKey is YGCLAWJBIFTJJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H27ClN2O4S/c1-10(14)8-9-16(11(17)20-13(5,6)7)21(18,19)15-12(2,3)4/h10,15H,8-9H2,1-7H3.
What are the key properties of tert-butyl N-(tert-butylsulfamoyl)-N-(3-chlorobutyl)carbamate?
tert-butyl N-(tert-butylsulfamoyl)-N-(3-chlorobutyl)carbamate has a molecular weight of 342.89 g/mol, XLogP of 2.87, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-(tert-butylsulfamoyl)-N-(3-chlorobutyl)carbamate is sourced from PubChem (CID 154708735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).