2-[(4-tert-butylphenyl)sulfonylamino]-N-(cyanomethyl)-3-phenylpropanamide

C21H25N3O3S — CID 87927710

IUPAC2-[(4-tert-butylphenyl)sulfonylamino]-N-(cyanomethyl)-3-phenylpropanamide
SMILESCC(C)(C)c1ccc(S(=O)(=O)NC(Cc2ccccc2)C(=O)NCC#N)cc1
InChIInChI=1S/C21H25N3O3S/c1-21(2,3)17-9-11-18(12-10-17)28(26,27)24-19(20(25)23-14-13-22)15-16-7-5-4-6-8-16/h4-12,19,24H,14-15H2,1-3H3,(H,23,25)
InChIKeyVJNSWOVZXNBMEU-UHFFFAOYSA-N
MW399.52 g/mol
LogP2.51
Rot. Bonds7

About 2-[(4-tert-butylphenyl)sulfonylamino]-N-(cyanomethyl)-3-phenylpropanamide

2-[(4-tert-butylphenyl)sulfonylamino]-N-(cyanomethyl)-3-phenylpropanamide (PubChem CID 87927710) has the molecular formula C21H25N3O3S and a molecular weight of 399.52 g/mol. Its IUPAC name is 2-[(4-tert-butylphenyl)sulfonylamino]-N-(cyanomethyl)-3-phenylpropanamide.

Molecular Properties

Compound Name2-[(4-tert-butylphenyl)sulfonylamino]-N-(cyanomethyl)-3-phenylpropanamide
PubChem CID87927710
Molecular FormulaC21H25N3O3S
Molecular Weight399.52 g/mol
Exact Mass399.16
IUPAC Name2-[(4-tert-butylphenyl)sulfonylamino]-N-(cyanomethyl)-3-phenylpropanamide
SMILESCC(C)(C)c1ccc(S(=O)(=O)NC(Cc2ccccc2)C(=O)NCC#N)cc1
InChIInChI=1S/C21H25N3O3S/c1-21(2,3)17-9-11-18(12-10-17)28(26,27)24-19(20(25)23-14-13-22)15-16-7-5-4-6-8-16/h4-12,19,24H,14-15H2,1-3H3,(H,23,25)
InChIKeyVJNSWOVZXNBMEU-UHFFFAOYSA-N
XLogP2.51
TPSA99.06 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.52
LogP ≤ 52.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanamide', 'substructure': 'N/A'}

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Related Compounds

(2S)-2-[(4-tert-butylphenyl)sulfonylamino]-3-phenylpropanoic acid
CID 1190229
methyl 2-[(4-tert-butylphenyl)sulfonylamino]-3-phenylpropanoate
CID 3837922
(2S)-N-benzyl-2-[(4-tert-butylphenyl)sulfonylamino]propanamide
CID 9041047
(2R)-2-[(4-chlorophenyl)sulfonylamino]-N-ethyl-3-phenylpropanamide
CID 41374224
2-[(4-methylphenyl)sulfonylamino]-N-(2-methylpropyl)-3-phenylpropanamide
CID 3578188
(2R)-2-[(4-chlorophenyl)sulfonylamino]-3-phenyl-N-propylpropanamide
CID 7030623
N-[2-(4-methoxyphenyl)ethyl]-2-[(4-methoxyphenyl)sulfonylamino]-3-phenylpropanamide
CID 43890705
(2S)-2-[(4-fluorophenyl)sulfonylamino]-N-(2-methylpropyl)-3-phenylpropanamide
CID 28540557
(2S)-N-butyl-2-[(4-chlorophenyl)sulfonylamino]-3-phenylpropanamide
CID 40601003
2-[(4-fluorophenyl)sulfonylamino]-N-(3-methoxypropyl)-3-phenylpropanamide
CID 43871187
(2R)-2-[(4-fluorophenyl)sulfonylamino]-N-methyl-3-phenylpropanamide
CID 28540532
tert-butyl N-[1-(cyanomethylamino)-1-oxo-3-phenylpropan-2-yl]carbamate
CID 546148

Frequently Asked Questions

What is the IUPAC name of 2-[(4-tert-butylphenyl)sulfonylamino]-N-(cyanomethyl)-3-phenylpropanamide?
The IUPAC name of 2-[(4-tert-butylphenyl)sulfonylamino]-N-(cyanomethyl)-3-phenylpropanamide (CID 87927710) is 2-[(4-tert-butylphenyl)sulfonylamino]-N-(cyanomethyl)-3-phenylpropanamide.
What is the SMILES notation for 2-[(4-tert-butylphenyl)sulfonylamino]-N-(cyanomethyl)-3-phenylpropanamide?
The canonical SMILES for 2-[(4-tert-butylphenyl)sulfonylamino]-N-(cyanomethyl)-3-phenylpropanamide is CC(C)(C)c1ccc(S(=O)(=O)NC(Cc2ccccc2)C(=O)NCC#N)cc1.
What is the InChIKey of 2-[(4-tert-butylphenyl)sulfonylamino]-N-(cyanomethyl)-3-phenylpropanamide?
The InChIKey is VJNSWOVZXNBMEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N3O3S/c1-21(2,3)17-9-11-18(12-10-17)28(26,27)24-19(20(25)23-14-13-22)15-16-7-5-4-6-8-16/h4-12,19,24H,14-15H2,1-3H3,(H,23,25).
What are the key properties of 2-[(4-tert-butylphenyl)sulfonylamino]-N-(cyanomethyl)-3-phenylpropanamide?
2-[(4-tert-butylphenyl)sulfonylamino]-N-(cyanomethyl)-3-phenylpropanamide has a molecular weight of 399.52 g/mol, XLogP of 2.51, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-tert-butylphenyl)sulfonylamino]-N-(cyanomethyl)-3-phenylpropanamide is sourced from PubChem (CID 87927710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).