tert-butyl N-[1-(4-chlorophenyl)sulfonyl-3-phenylpropyl]carbamate

C20H24ClNO4S — CID 101458500

IUPACtert-butyl N-[1-(4-chlorophenyl)sulfonyl-3-phenylpropyl]carbamate
SMILESCC(C)(C)OC(=O)NC(CCc1ccccc1)S(=O)(=O)c1ccc(Cl)cc1
InChIInChI=1S/C20H24ClNO4S/c1-20(2,3)26-19(23)22-18(14-9-15-7-5-4-6-8-15)27(24,25)17-12-10-16(21)11-13-17/h4-8,10-13,18H,9,14H2,1-3H3,(H,22,23)
InChIKeyLZNFKDSUUAIRSF-UHFFFAOYSA-N
MW409.94 g/mol
LogP4.60
Rot. Bonds6

About tert-butyl N-[1-(4-chlorophenyl)sulfonyl-3-phenylpropyl]carbamate

tert-butyl N-[1-(4-chlorophenyl)sulfonyl-3-phenylpropyl]carbamate (PubChem CID 101458500) has the molecular formula C20H24ClNO4S and a molecular weight of 409.94 g/mol. Its IUPAC name is tert-butyl N-[1-(4-chlorophenyl)sulfonyl-3-phenylpropyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[1-(4-chlorophenyl)sulfonyl-3-phenylpropyl]carbamate
PubChem CID101458500
Molecular FormulaC20H24ClNO4S
Molecular Weight409.94 g/mol
Exact Mass409.11
IUPAC Nametert-butyl N-[1-(4-chlorophenyl)sulfonyl-3-phenylpropyl]carbamate
SMILESCC(C)(C)OC(=O)NC(CCc1ccccc1)S(=O)(=O)c1ccc(Cl)cc1
InChIInChI=1S/C20H24ClNO4S/c1-20(2,3)26-19(23)22-18(14-9-15-7-5-4-6-8-15)27(24,25)17-12-10-16(21)11-13-17/h4-8,10-13,18H,9,14H2,1-3H3,(H,22,23)
InChIKeyLZNFKDSUUAIRSF-UHFFFAOYSA-N
XLogP4.60
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.94
LogP ≤ 54.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

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tert-butyl N-[(2S)-1-oxo-1-(2-phenylethylamino)propan-2-yl]carbamate
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tert-butyl N-[(2S)-5-phenylpentan-2-yl]carbamate
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tert-butyl N-[(2S)-1-(4-chloroanilino)-1-oxo-3-phenylpropan-2-yl]carbamate
CID 22876187
tert-butyl N-[(2S)-1-(tert-butylamino)-1-oxo-4-phenylbutan-2-yl]carbamate
CID 90371301
tert-butyl N-[(3R)-5-methyl-1-phenylhexan-3-yl]carbamate
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tert-butyl N-[1-(4-bromophenyl)sulfonylpropyl]carbamate
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tert-butyl N-[(1S)-2-[[1-(4-chlorophenyl)-2-methylpropan-2-yl]amino]-2-oxo-1-phenylethyl]carbamate
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tert-butyl N-[(2S)-1-[1-(benzenesulfonyl)propylamino]-3-methyl-1-oxobutan-2-yl]carbamate
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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-(4-chlorophenyl)sulfonyl-3-phenylpropyl]carbamate?
The IUPAC name of tert-butyl N-[1-(4-chlorophenyl)sulfonyl-3-phenylpropyl]carbamate (CID 101458500) is tert-butyl N-[1-(4-chlorophenyl)sulfonyl-3-phenylpropyl]carbamate.
What is the SMILES notation for tert-butyl N-[1-(4-chlorophenyl)sulfonyl-3-phenylpropyl]carbamate?
The canonical SMILES for tert-butyl N-[1-(4-chlorophenyl)sulfonyl-3-phenylpropyl]carbamate is CC(C)(C)OC(=O)NC(CCc1ccccc1)S(=O)(=O)c1ccc(Cl)cc1.
What is the InChIKey of tert-butyl N-[1-(4-chlorophenyl)sulfonyl-3-phenylpropyl]carbamate?
The InChIKey is LZNFKDSUUAIRSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24ClNO4S/c1-20(2,3)26-19(23)22-18(14-9-15-7-5-4-6-8-15)27(24,25)17-12-10-16(21)11-13-17/h4-8,10-13,18H,9,14H2,1-3H3,(H,22,23).
What are the key properties of tert-butyl N-[1-(4-chlorophenyl)sulfonyl-3-phenylpropyl]carbamate?
tert-butyl N-[1-(4-chlorophenyl)sulfonyl-3-phenylpropyl]carbamate has a molecular weight of 409.94 g/mol, XLogP of 4.60, 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-(4-chlorophenyl)sulfonyl-3-phenylpropyl]carbamate is sourced from PubChem (CID 101458500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).