tert-butyl N-[(2S)-3-[(4-cyanophenyl)sulfonylamino]-2-methylpropyl]carbamate

C16H23N3O4S — CID 129410336

IUPACtert-butyl N-[(2S)-3-[(4-cyanophenyl)sulfonylamino]-2-methylpropyl]carbamate
SMILESC[C@@H](CNC(=O)OC(C)(C)C)CNS(=O)(=O)c1ccc(C#N)cc1
InChIInChI=1S/C16H23N3O4S/c1-12(10-18-15(20)23-16(2,3)4)11-19-24(21,22)14-7-5-13(9-17)6-8-14/h5-8,12,19H,10-11H2,1-4H3,(H,18,20)/t12-/m0/s1
InChIKeyVPGYRWZDAJUZKF-LBPRGKRZSA-N
MW353.44 g/mol
LogP2.00
Rot. Bonds6

About tert-butyl N-[(2S)-3-[(4-cyanophenyl)sulfonylamino]-2-methylpropyl]carbamate

tert-butyl N-[(2S)-3-[(4-cyanophenyl)sulfonylamino]-2-methylpropyl]carbamate (PubChem CID 129410336) has the molecular formula C16H23N3O4S and a molecular weight of 353.44 g/mol. Its IUPAC name is tert-butyl N-[(2S)-3-[(4-cyanophenyl)sulfonylamino]-2-methylpropyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(2S)-3-[(4-cyanophenyl)sulfonylamino]-2-methylpropyl]carbamate
PubChem CID129410336
Molecular FormulaC16H23N3O4S
Molecular Weight353.44 g/mol
Exact Mass353.14
IUPAC Nametert-butyl N-[(2S)-3-[(4-cyanophenyl)sulfonylamino]-2-methylpropyl]carbamate
SMILESC[C@@H](CNC(=O)OC(C)(C)C)CNS(=O)(=O)c1ccc(C#N)cc1
InChIInChI=1S/C16H23N3O4S/c1-12(10-18-15(20)23-16(2,3)4)11-19-24(21,22)14-7-5-13(9-17)6-8-14/h5-8,12,19H,10-11H2,1-4H3,(H,18,20)/t12-/m0/s1
InChIKeyVPGYRWZDAJUZKF-LBPRGKRZSA-N
XLogP2.00
TPSA108.29 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.44
LogP ≤ 52.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

4-cyano-N-(3-methoxy-2-methylpropyl)benzenesulfonamide
CID 47429866
tert-butyl N-[3-(4-cyanoanilino)-2-hydroxypropyl]carbamate
CID 67540537
tert-butyl (2S)-2-[(4-cyanophenyl)sulfonylamino]-3-methylbutanoate
CID 59460580
4-cyano-N-(3-methyl-2-oxobutyl)benzenesulfonamide
CID 64996357
[(2R)-1-(4-cyanophenoxy)-3-[(2-methylpropan-2-yl)oxycarbonylamino]propan-2-yl] methanesulfonate
CID 87919430
tert-butyl N-[2-[(2-amino-4-cyanophenyl)sulfonylamino]ethyl]carbamate
CID 104932801
tert-butyl N-[(1S)-1-(4-cyanophenyl)ethyl]carbamate
CID 59462304
N-(2-tert-butylsulfanylethyl)-4-cyanobenzenesulfonamide
CID 2805758
tert-butyl N-[(Z,2R,5R)-5-hydroxy-1-[(4-methylphenyl)sulfonylamino]hex-3-en-2-yl]carbamate
CID 134971085
tert-butyl N-[2-(2-bromo-4-cyanoanilino)propyl]carbamate
CID 103388556
tert-butyl N-[[4-[(4-cyanophenyl)methylcarbamoyl]phenyl]methyl]carbamate
CID 46591116
5-cyano-2-methyl-N-[2-methyl-3-(methylamino)propyl]benzenesulfonamide
CID 115302942

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2S)-3-[(4-cyanophenyl)sulfonylamino]-2-methylpropyl]carbamate?
The IUPAC name of tert-butyl N-[(2S)-3-[(4-cyanophenyl)sulfonylamino]-2-methylpropyl]carbamate (CID 129410336) is tert-butyl N-[(2S)-3-[(4-cyanophenyl)sulfonylamino]-2-methylpropyl]carbamate.
What is the SMILES notation for tert-butyl N-[(2S)-3-[(4-cyanophenyl)sulfonylamino]-2-methylpropyl]carbamate?
The canonical SMILES for tert-butyl N-[(2S)-3-[(4-cyanophenyl)sulfonylamino]-2-methylpropyl]carbamate is C[C@@H](CNC(=O)OC(C)(C)C)CNS(=O)(=O)c1ccc(C#N)cc1.
What is the InChIKey of tert-butyl N-[(2S)-3-[(4-cyanophenyl)sulfonylamino]-2-methylpropyl]carbamate?
The InChIKey is VPGYRWZDAJUZKF-LBPRGKRZSA-N. The full InChI is InChI=1S/C16H23N3O4S/c1-12(10-18-15(20)23-16(2,3)4)11-19-24(21,22)14-7-5-13(9-17)6-8-14/h5-8,12,19H,10-11H2,1-4H3,(H,18,20)/t12-/m0/s1.
What are the key properties of tert-butyl N-[(2S)-3-[(4-cyanophenyl)sulfonylamino]-2-methylpropyl]carbamate?
tert-butyl N-[(2S)-3-[(4-cyanophenyl)sulfonylamino]-2-methylpropyl]carbamate has a molecular weight of 353.44 g/mol, XLogP of 2.00, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(2S)-3-[(4-cyanophenyl)sulfonylamino]-2-methylpropyl]carbamate is sourced from PubChem (CID 129410336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).