tert-butyl N-(chlorosulfonylmethyl)-N-(3-phenylpropyl)carbamate

C15H22ClNO4S — CID 22475482

IUPACtert-butyl N-(chlorosulfonylmethyl)-N-(3-phenylpropyl)carbamate
SMILESCC(C)(C)OC(=O)N(CCCc1ccccc1)CS(=O)(=O)Cl
InChIInChI=1S/C15H22ClNO4S/c1-15(2,3)21-14(18)17(12-22(16,19)20)11-7-10-13-8-5-4-6-9-13/h4-6,8-9H,7,10-12H2,1-3H3
InChIKeyWLDOZNOLMRQMAS-UHFFFAOYSA-N
MW347.86 g/mol
LogP3.38
Rot. Bonds6

About tert-butyl N-(chlorosulfonylmethyl)-N-(3-phenylpropyl)carbamate

tert-butyl N-(chlorosulfonylmethyl)-N-(3-phenylpropyl)carbamate (PubChem CID 22475482) has the molecular formula C15H22ClNO4S and a molecular weight of 347.86 g/mol. Its IUPAC name is tert-butyl N-(chlorosulfonylmethyl)-N-(3-phenylpropyl)carbamate.

Molecular Properties

Compound Nametert-butyl N-(chlorosulfonylmethyl)-N-(3-phenylpropyl)carbamate
PubChem CID22475482
Molecular FormulaC15H22ClNO4S
Molecular Weight347.86 g/mol
Exact Mass347.10
IUPAC Nametert-butyl N-(chlorosulfonylmethyl)-N-(3-phenylpropyl)carbamate
SMILESCC(C)(C)OC(=O)N(CCCc1ccccc1)CS(=O)(=O)Cl
InChIInChI=1S/C15H22ClNO4S/c1-15(2,3)21-14(18)17(12-22(16,19)20)11-7-10-13-8-5-4-6-9-13/h4-6,8-9H,7,10-12H2,1-3H3
InChIKeyWLDOZNOLMRQMAS-UHFFFAOYSA-N
XLogP3.38
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.86
LogP ≤ 53.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

tert-butyl N-(3-iodopropyl)-N-(2-phenylethyl)carbamate
CID 167461030
tert-butyl N-(7-aminoheptyl)-N-(2-phenylethyl)carbamate
CID 146018002
3-[benzyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propyl methanesulfonate
CID 59393893
tert-butyl N-benzyl-N-(3-hydroxypropyl)carbamate
CID 10015720
tert-butyl N-(2-hydroxyethyl)-N-[3-(2-phenylethoxy)propyl]carbamate
CID 68958557
tert-butyl N-(2-hydroxyethyl)-N-[6-(4-phenylbutoxy)hexyl]carbamate
CID 67024101
5-[benzyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pentanoic acid
CID 22006392
tert-butyl N-benzyl-N-[6-[6-hydroxyhexyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]hexyl]carbamate
CID 22006348
tert-butyl N-benzyl-N-pent-4-enylcarbamate
CID 15840242
tert-butyl N-[[5-methyl-4-(2-sulfamoylacetyl)-1,3-thiazol-2-yl]methyl]-N-(3-phenylpropyl)carbamate
CID 157180972
tert-butyl N-[N-[(2-methylpropan-2-yl)oxycarbonyl]-C-methylsulfanylcarbonimidoyl]-N-(3-phenylpropyl)carbamate
CID 91003873
3-[(2-methylpropan-2-yl)oxycarbonyl-(3-pyridin-3-ylpropyl)amino]propanoic acid
CID 118973522

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-(chlorosulfonylmethyl)-N-(3-phenylpropyl)carbamate?
The IUPAC name of tert-butyl N-(chlorosulfonylmethyl)-N-(3-phenylpropyl)carbamate (CID 22475482) is tert-butyl N-(chlorosulfonylmethyl)-N-(3-phenylpropyl)carbamate.
What is the SMILES notation for tert-butyl N-(chlorosulfonylmethyl)-N-(3-phenylpropyl)carbamate?
The canonical SMILES for tert-butyl N-(chlorosulfonylmethyl)-N-(3-phenylpropyl)carbamate is CC(C)(C)OC(=O)N(CCCc1ccccc1)CS(=O)(=O)Cl.
What is the InChIKey of tert-butyl N-(chlorosulfonylmethyl)-N-(3-phenylpropyl)carbamate?
The InChIKey is WLDOZNOLMRQMAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22ClNO4S/c1-15(2,3)21-14(18)17(12-22(16,19)20)11-7-10-13-8-5-4-6-9-13/h4-6,8-9H,7,10-12H2,1-3H3.
What are the key properties of tert-butyl N-(chlorosulfonylmethyl)-N-(3-phenylpropyl)carbamate?
tert-butyl N-(chlorosulfonylmethyl)-N-(3-phenylpropyl)carbamate has a molecular weight of 347.86 g/mol, XLogP of 3.38, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-(chlorosulfonylmethyl)-N-(3-phenylpropyl)carbamate is sourced from PubChem (CID 22475482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).