tert-butyl N-(1-chlorosulfonyl-4-phenylbutan-2-yl)carbamate

C15H22ClNO4S — CID 87987174

IUPACtert-butyl N-(1-chlorosulfonyl-4-phenylbutan-2-yl)carbamate
SMILESCC(C)(C)OC(=O)NC(CCc1ccccc1)CS(=O)(=O)Cl
InChIInChI=1S/C15H22ClNO4S/c1-15(2,3)21-14(18)17-13(11-22(16,19)20)10-9-12-7-5-4-6-8-12/h4-8,13H,9-11H2,1-3H3,(H,17,18)
InChIKeyHDCXHKWIDYRKIC-UHFFFAOYSA-N
MW347.86 g/mol
LogP3.08
Rot. Bonds6

About tert-butyl N-(1-chlorosulfonyl-4-phenylbutan-2-yl)carbamate

tert-butyl N-(1-chlorosulfonyl-4-phenylbutan-2-yl)carbamate (PubChem CID 87987174) has the molecular formula C15H22ClNO4S and a molecular weight of 347.86 g/mol. Its IUPAC name is tert-butyl N-(1-chlorosulfonyl-4-phenylbutan-2-yl)carbamate.

Molecular Properties

Compound Nametert-butyl N-(1-chlorosulfonyl-4-phenylbutan-2-yl)carbamate
PubChem CID87987174
Molecular FormulaC15H22ClNO4S
Molecular Weight347.86 g/mol
Exact Mass347.10
IUPAC Nametert-butyl N-(1-chlorosulfonyl-4-phenylbutan-2-yl)carbamate
SMILESCC(C)(C)OC(=O)NC(CCc1ccccc1)CS(=O)(=O)Cl
InChIInChI=1S/C15H22ClNO4S/c1-15(2,3)21-14(18)17-13(11-22(16,19)20)10-9-12-7-5-4-6-8-12/h4-8,13H,9-11H2,1-3H3,(H,17,18)
InChIKeyHDCXHKWIDYRKIC-UHFFFAOYSA-N
XLogP3.08
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.86
LogP ≤ 53.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-(1-chlorosulfonyl-4-phenylbutan-2-yl)carbamate?
The IUPAC name of tert-butyl N-(1-chlorosulfonyl-4-phenylbutan-2-yl)carbamate (CID 87987174) is tert-butyl N-(1-chlorosulfonyl-4-phenylbutan-2-yl)carbamate.
What is the SMILES notation for tert-butyl N-(1-chlorosulfonyl-4-phenylbutan-2-yl)carbamate?
The canonical SMILES for tert-butyl N-(1-chlorosulfonyl-4-phenylbutan-2-yl)carbamate is CC(C)(C)OC(=O)NC(CCc1ccccc1)CS(=O)(=O)Cl.
What is the InChIKey of tert-butyl N-(1-chlorosulfonyl-4-phenylbutan-2-yl)carbamate?
The InChIKey is HDCXHKWIDYRKIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22ClNO4S/c1-15(2,3)21-14(18)17-13(11-22(16,19)20)10-9-12-7-5-4-6-8-12/h4-8,13H,9-11H2,1-3H3,(H,17,18).
What are the key properties of tert-butyl N-(1-chlorosulfonyl-4-phenylbutan-2-yl)carbamate?
tert-butyl N-(1-chlorosulfonyl-4-phenylbutan-2-yl)carbamate has a molecular weight of 347.86 g/mol, XLogP of 3.08, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-(1-chlorosulfonyl-4-phenylbutan-2-yl)carbamate is sourced from PubChem (CID 87987174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).