(2S)-N-(cyanomethyl)-2-[[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]-3-phenylpropanamide

C23H24N4O3S — CID 134152724

IUPAC(2S)-N-(cyanomethyl)-2-[[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]-3-phenylpropanamide
SMILESCN(C)c1cccc2c(S(=O)(=O)N[C@@H](Cc3ccccc3)C(=O)NCC#N)cccc12
InChIInChI=1S/C23H24N4O3S/c1-27(2)21-12-6-11-19-18(21)10-7-13-22(19)31(29,30)26-20(23(28)25-15-14-24)16-17-8-4-3-5-9-17/h3-13,20,26H,15-16H2,1-2H3,(H,25,28)/t20-/m0/s1
InChIKeyRXDJHURNVFDMOD-FQEVSTJZSA-N
MW436.54 g/mol
LogP2.44
Rot. Bonds8

About (2S)-N-(cyanomethyl)-2-[[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]-3-phenylpropanamide

(2S)-N-(cyanomethyl)-2-[[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]-3-phenylpropanamide (PubChem CID 134152724) has the molecular formula C23H24N4O3S and a molecular weight of 436.54 g/mol. Its IUPAC name is (2S)-N-(cyanomethyl)-2-[[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]-3-phenylpropanamide.

Molecular Properties

Compound Name(2S)-N-(cyanomethyl)-2-[[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]-3-phenylpropanamide
PubChem CID134152724
Molecular FormulaC23H24N4O3S
Molecular Weight436.54 g/mol
Exact Mass436.16
IUPAC Name(2S)-N-(cyanomethyl)-2-[[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]-3-phenylpropanamide
SMILESCN(C)c1cccc2c(S(=O)(=O)N[C@@H](Cc3ccccc3)C(=O)NCC#N)cccc12
InChIInChI=1S/C23H24N4O3S/c1-27(2)21-12-6-11-19-18(21)10-7-13-22(19)31(29,30)26-20(23(28)25-15-14-24)16-17-8-4-3-5-9-17/h3-13,20,26H,15-16H2,1-2H3,(H,25,28)/t20-/m0/s1
InChIKeyRXDJHURNVFDMOD-FQEVSTJZSA-N
XLogP2.44
TPSA102.30 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.54
LogP ≤ 52.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2S)-N-(cyanomethyl)-2-[[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]-3-phenylpropanamide?
The IUPAC name of (2S)-N-(cyanomethyl)-2-[[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]-3-phenylpropanamide (CID 134152724) is (2S)-N-(cyanomethyl)-2-[[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]-3-phenylpropanamide.
What is the SMILES notation for (2S)-N-(cyanomethyl)-2-[[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]-3-phenylpropanamide?
The canonical SMILES for (2S)-N-(cyanomethyl)-2-[[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]-3-phenylpropanamide is CN(C)c1cccc2c(S(=O)(=O)N[C@@H](Cc3ccccc3)C(=O)NCC#N)cccc12.
What is the InChIKey of (2S)-N-(cyanomethyl)-2-[[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]-3-phenylpropanamide?
The InChIKey is RXDJHURNVFDMOD-FQEVSTJZSA-N. The full InChI is InChI=1S/C23H24N4O3S/c1-27(2)21-12-6-11-19-18(21)10-7-13-22(19)31(29,30)26-20(23(28)25-15-14-24)16-17-8-4-3-5-9-17/h3-13,20,26H,15-16H2,1-2H3,(H,25,28)/t20-/m0/s1.
What are the key properties of (2S)-N-(cyanomethyl)-2-[[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]-3-phenylpropanamide?
(2S)-N-(cyanomethyl)-2-[[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]-3-phenylpropanamide has a molecular weight of 436.54 g/mol, XLogP of 2.44, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-(cyanomethyl)-2-[[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]-3-phenylpropanamide is sourced from PubChem (CID 134152724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).