tert-butyl N-(1-chlorosulfonyl-3-phenylpropan-2-yl)carbamate

C14H20ClNO4S — CID 85362370

IUPACtert-butyl N-(1-chlorosulfonyl-3-phenylpropan-2-yl)carbamate
SMILESCC(C)(C)OC(=O)NC(Cc1ccccc1)CS(=O)(=O)Cl
InChIInChI=1S/C14H20ClNO4S/c1-14(2,3)20-13(17)16-12(10-21(15,18)19)9-11-7-5-4-6-8-11/h4-8,12H,9-10H2,1-3H3,(H,16,17)
InChIKeyOVYWJIMAZWZLAT-UHFFFAOYSA-N
MW333.84 g/mol
LogP2.69
Rot. Bonds5

About tert-butyl N-(1-chlorosulfonyl-3-phenylpropan-2-yl)carbamate

tert-butyl N-(1-chlorosulfonyl-3-phenylpropan-2-yl)carbamate (PubChem CID 85362370) has the molecular formula C14H20ClNO4S and a molecular weight of 333.84 g/mol. Its IUPAC name is tert-butyl N-(1-chlorosulfonyl-3-phenylpropan-2-yl)carbamate.

Molecular Properties

Compound Nametert-butyl N-(1-chlorosulfonyl-3-phenylpropan-2-yl)carbamate
PubChem CID85362370
Molecular FormulaC14H20ClNO4S
Molecular Weight333.84 g/mol
Exact Mass333.08
IUPAC Nametert-butyl N-(1-chlorosulfonyl-3-phenylpropan-2-yl)carbamate
SMILESCC(C)(C)OC(=O)NC(Cc1ccccc1)CS(=O)(=O)Cl
InChIInChI=1S/C14H20ClNO4S/c1-14(2,3)20-13(17)16-12(10-21(15,18)19)9-11-7-5-4-6-8-11/h4-8,12H,9-10H2,1-3H3,(H,16,17)
InChIKeyOVYWJIMAZWZLAT-UHFFFAOYSA-N
XLogP2.69
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.84
LogP ≤ 52.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

tert-butyl N-[1-chlorosulfonyl-3-(2-fluorophenyl)propan-2-yl]carbamate
CID 72575955
tert-butyl N-[(2S)-1-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropyl]selanyl-3-phenylpropan-2-yl]carbamate
CID 102155876
benzyl N-[(2S)-1-chlorosulfonyl-3-phenylpropan-2-yl]carbamate
CID 11337603
tert-butyl N-[(2S)-1-hydroxy-3-phenylpropan-2-yl]carbamate;sulfane
CID 159653133
tert-butyl N-[(2R)-1-methoxy-3-phenylpropan-2-yl]carbamate
CID 162715602
[(3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-phenylbutyl] methanesulfonate
CID 90242861
tert-butyl N-[(2S)-4-oxo-1-phenylbutan-2-yl]carbamate
CID 10015626
tert-butyl N-[(2S)-1-(dimethylamino)-3-phenylpropan-2-yl]carbamate
CID 142063959
tert-butyl N-(4-oxo-1-phenylbutan-2-yl)carbamate
CID 14804348
tert-butyl N-(1-phenyl-3-phenylmethoxypropan-2-yl)carbamate
CID 23245831
S-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropyl] ethanethioate
CID 11077758
tert-butyl N-[1-(benzylamino)-3-phenylpropan-2-yl]carbamate
CID 3449857

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-(1-chlorosulfonyl-3-phenylpropan-2-yl)carbamate?
The IUPAC name of tert-butyl N-(1-chlorosulfonyl-3-phenylpropan-2-yl)carbamate (CID 85362370) is tert-butyl N-(1-chlorosulfonyl-3-phenylpropan-2-yl)carbamate.
What is the SMILES notation for tert-butyl N-(1-chlorosulfonyl-3-phenylpropan-2-yl)carbamate?
The canonical SMILES for tert-butyl N-(1-chlorosulfonyl-3-phenylpropan-2-yl)carbamate is CC(C)(C)OC(=O)NC(Cc1ccccc1)CS(=O)(=O)Cl.
What is the InChIKey of tert-butyl N-(1-chlorosulfonyl-3-phenylpropan-2-yl)carbamate?
The InChIKey is OVYWJIMAZWZLAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20ClNO4S/c1-14(2,3)20-13(17)16-12(10-21(15,18)19)9-11-7-5-4-6-8-11/h4-8,12H,9-10H2,1-3H3,(H,16,17).
What are the key properties of tert-butyl N-(1-chlorosulfonyl-3-phenylpropan-2-yl)carbamate?
tert-butyl N-(1-chlorosulfonyl-3-phenylpropan-2-yl)carbamate has a molecular weight of 333.84 g/mol, XLogP of 2.69, 5 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-3-phenylpropan-2-yl)carbamate is sourced from PubChem (CID 85362370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).