tert-butyl N-[1-[(3-cyanophenyl)sulfonylamino]-4-methyl-1-oxopentan-2-yl]carbamate

C18H25N3O5S — CID 166181956

IUPACtert-butyl N-[1-[(3-cyanophenyl)sulfonylamino]-4-methyl-1-oxopentan-2-yl]carbamate
SMILESCC(C)CC(NC(=O)OC(C)(C)C)C(=O)NS(=O)(=O)c1cccc(C#N)c1
InChIInChI=1S/C18H25N3O5S/c1-12(2)9-15(20-17(23)26-18(3,4)5)16(22)21-27(24,25)14-8-6-7-13(10-14)11-19/h6-8,10,12,15H,9H2,1-5H3,(H,20,23)(H,21,22)
InChIKeyJRUCEFTVXVITCY-UHFFFAOYSA-N
MW395.48 g/mol
LogP2.30
Rot. Bonds6

About tert-butyl N-[1-[(3-cyanophenyl)sulfonylamino]-4-methyl-1-oxopentan-2-yl]carbamate

tert-butyl N-[1-[(3-cyanophenyl)sulfonylamino]-4-methyl-1-oxopentan-2-yl]carbamate (PubChem CID 166181956) has the molecular formula C18H25N3O5S and a molecular weight of 395.48 g/mol. Its IUPAC name is tert-butyl N-[1-[(3-cyanophenyl)sulfonylamino]-4-methyl-1-oxopentan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[1-[(3-cyanophenyl)sulfonylamino]-4-methyl-1-oxopentan-2-yl]carbamate
PubChem CID166181956
Molecular FormulaC18H25N3O5S
Molecular Weight395.48 g/mol
Exact Mass395.15
IUPAC Nametert-butyl N-[1-[(3-cyanophenyl)sulfonylamino]-4-methyl-1-oxopentan-2-yl]carbamate
SMILESCC(C)CC(NC(=O)OC(C)(C)C)C(=O)NS(=O)(=O)c1cccc(C#N)c1
InChIInChI=1S/C18H25N3O5S/c1-12(2)9-15(20-17(23)26-18(3,4)5)16(22)21-27(24,25)14-8-6-7-13(10-14)11-19/h6-8,10,12,15H,9H2,1-5H3,(H,20,23)(H,21,22)
InChIKeyJRUCEFTVXVITCY-UHFFFAOYSA-N
XLogP2.30
TPSA125.36 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.48
LogP ≤ 52.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

tert-butyl N-[(2S)-1-[[amino-(3-cyanophenyl)-oxo-λ6-sulfanylidene]amino]-4-methyl-1-oxopentan-2-yl]carbamate
CID 156791455
tert-butyl N-[(2S)-4-methyl-1-oxo-1-[[3-(2-oxo-1H-pyrimidin-6-yl)phenyl]sulfonylamino]pentan-2-yl]carbamate
CID 134189935
tert-butyl N-[(2S)-1-[[3-(2-amino-6-methylsulfanylpyrimidin-4-yl)phenyl]sulfonylamino]-4-methyl-1-oxopentan-2-yl]carbamate
CID 134189952
tert-butyl N-[(2S)-1-[[3-(2-chloropyrimidin-4-yl)phenyl]sulfonylamino]-4-methyl-1-oxopentan-2-yl]carbamate;tert-butyl N-[(2S)-4-methyl-1-oxo-1-[[3-(2-oxo-1H-pyrimidin-6-yl)phenyl]sulfonylamino]pentan-2-yl]carbamate
CID 157357508
2-butylsulfanyl-N-(3-cyanophenyl)sulfonylpropanamide
CID 51089859
tert-butyl N-[1-(3-cyanophenyl)-2-hydroxyethyl]carbamate
CID 22134967
tert-butyl N-[1-[1-(3-cyanophenyl)ethylamino]propan-2-yl]carbamate
CID 102794771
3-cyano-N-[(2S)-2-cyano-3-methylbutan-2-yl]benzenesulfonamide
CID 8795010
N-(2-amino-4-methylpentyl)-3-cyanobenzenesulfonamide
CID 43606402
tert-butyl N-[(2S)-1-[[3-(5-acetylfuran-2-yl)phenyl]sulfonylamino]-1-oxo-4-phenylbutan-2-yl]carbamate
CID 59438329
3-[(3-cyanophenyl)sulfonylamino]-4-methylpentanoic acid
CID 75496514
4-[(3-cyanophenyl)sulfonylamino]-2-methylbutanoic acid
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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-[(3-cyanophenyl)sulfonylamino]-4-methyl-1-oxopentan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[1-[(3-cyanophenyl)sulfonylamino]-4-methyl-1-oxopentan-2-yl]carbamate (CID 166181956) is tert-butyl N-[1-[(3-cyanophenyl)sulfonylamino]-4-methyl-1-oxopentan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[1-[(3-cyanophenyl)sulfonylamino]-4-methyl-1-oxopentan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[1-[(3-cyanophenyl)sulfonylamino]-4-methyl-1-oxopentan-2-yl]carbamate is CC(C)CC(NC(=O)OC(C)(C)C)C(=O)NS(=O)(=O)c1cccc(C#N)c1.
What is the InChIKey of tert-butyl N-[1-[(3-cyanophenyl)sulfonylamino]-4-methyl-1-oxopentan-2-yl]carbamate?
The InChIKey is JRUCEFTVXVITCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25N3O5S/c1-12(2)9-15(20-17(23)26-18(3,4)5)16(22)21-27(24,25)14-8-6-7-13(10-14)11-19/h6-8,10,12,15H,9H2,1-5H3,(H,20,23)(H,21,22).
What are the key properties of tert-butyl N-[1-[(3-cyanophenyl)sulfonylamino]-4-methyl-1-oxopentan-2-yl]carbamate?
tert-butyl N-[1-[(3-cyanophenyl)sulfonylamino]-4-methyl-1-oxopentan-2-yl]carbamate has a molecular weight of 395.48 g/mol, XLogP of 2.30, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[1-[(3-cyanophenyl)sulfonylamino]-4-methyl-1-oxopentan-2-yl]carbamate is sourced from PubChem (CID 166181956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).