N-[(S)-[3-[2-oxo-2-(3-sulfanylpropylamino)ethyl]triazol-4-yl]-phenylmethyl]-4-sulfamoylbenzamide

C21H24N6O4S2 — CID 51371085

IUPACN-[(S)-[3-[2-oxo-2-(3-sulfanylpropylamino)ethyl]triazol-4-yl]-phenylmethyl]-4-sulfamoylbenzamide
SMILESNS(=O)(=O)c1ccc(C(=O)N[C@@H](c2ccccc2)c2cnnn2CC(=O)NCCCS)cc1
InChIInChI=1S/C21H24N6O4S2/c22-33(30,31)17-9-7-16(8-10-17)21(29)25-20(15-5-2-1-3-6-15)18-13-24-26-27(18)14-19(28)23-11-4-12-32/h1-3,5-10,13,20,32H,4,11-12,14H2,(H,23,28)(H,25,29)(H2,22,30,31)/t20-/m0/s1
InChIKeySQLGLXFRIDQRKD-FQEVSTJZSA-N
MW488.60 g/mol
LogP0.88
Rot. Bonds10

About N-[(S)-[3-[2-oxo-2-(3-sulfanylpropylamino)ethyl]triazol-4-yl]-phenylmethyl]-4-sulfamoylbenzamide

N-[(S)-[3-[2-oxo-2-(3-sulfanylpropylamino)ethyl]triazol-4-yl]-phenylmethyl]-4-sulfamoylbenzamide (PubChem CID 51371085) has the molecular formula C21H24N6O4S2 and a molecular weight of 488.60 g/mol. Its IUPAC name is N-[(S)-[3-[2-oxo-2-(3-sulfanylpropylamino)ethyl]triazol-4-yl]-phenylmethyl]-4-sulfamoylbenzamide.

Molecular Properties

Compound NameN-[(S)-[3-[2-oxo-2-(3-sulfanylpropylamino)ethyl]triazol-4-yl]-phenylmethyl]-4-sulfamoylbenzamide
PubChem CID51371085
Molecular FormulaC21H24N6O4S2
Molecular Weight488.60 g/mol
Exact Mass488.13
IUPAC NameN-[(S)-[3-[2-oxo-2-(3-sulfanylpropylamino)ethyl]triazol-4-yl]-phenylmethyl]-4-sulfamoylbenzamide
SMILESNS(=O)(=O)c1ccc(C(=O)N[C@@H](c2ccccc2)c2cnnn2CC(=O)NCCCS)cc1
InChIInChI=1S/C21H24N6O4S2/c22-33(30,31)17-9-7-16(8-10-17)21(29)25-20(15-5-2-1-3-6-15)18-13-24-26-27(18)14-19(28)23-11-4-12-32/h1-3,5-10,13,20,32H,4,11-12,14H2,(H,23,28)(H,25,29)(H2,22,30,31)/t20-/m0/s1
InChIKeySQLGLXFRIDQRKD-FQEVSTJZSA-N
XLogP0.88
TPSA149.07 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.60
LogP ≤ 50.88
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

(2R)-N-benzyl-3-methyl-2-[4-(4-sulfamoylphenyl)triazol-1-yl]butanamide
CID 59552403
N-[(1R)-1-[4-(acetylsulfamoyl)phenyl]ethyl]-1-methyl-3-phenylpyrazole-5-carboxamide
CID 138756828
N-[(S)-[1-(1-cyanocyclopropyl)triazol-4-yl]-cyclohexylmethyl]-4-sulfamoylbenzamide
CID 53377643
N-[(S)-[1-(1-cyanocyclopropyl)triazol-4-yl]-cyclohexylmethyl]-4-(methylsulfamoyl)benzamide
CID 53377752
4-(dimethylsulfamoyl)-N-[4-(5-phenyltriazol-1-yl)phenyl]benzamide
CID 4172772
N-[1-[4-(acetylsulfamoyl)phenyl]ethyl]-1-methyl-3-phenylpyrazole-5-carboxamide
CID 155554240
N-benzyl-N-[(1-benzyltriazol-4-yl)methyl]-4-(phenylsulfamoyl)benzamide
CID 168280187
N-benzyl-N-[2-(1-benzyltriazol-4-yl)ethyl]-4-(phenylsulfamoyl)benzamide
CID 168292807
US11267803, Example 16
CID 132258166
(2S,4S)-1-[(2S)-2-benzamido-2-cyclohexyl-acetyl]-N-[(1S)-3-methyl-1-(p-tolylsulfonylcarbamoyl)butyl]-4-(4-phenyltriazol-1-yl)pyrrolidine-2-carboxamide
CID 122184335
1-methyl-3-phenyl-N-[1-(4-sulfamoylphenyl)ethyl]pyrazole-5-carboxamide
CID 155542117
N-[(1-benzyltriazol-4-yl)methyl]-2-(3-oxo-1,2-benzothiazol-2-yl)acetamide
CID 57399934

Frequently Asked Questions

What is the IUPAC name of N-[(S)-[3-[2-oxo-2-(3-sulfanylpropylamino)ethyl]triazol-4-yl]-phenylmethyl]-4-sulfamoylbenzamide?
The IUPAC name of N-[(S)-[3-[2-oxo-2-(3-sulfanylpropylamino)ethyl]triazol-4-yl]-phenylmethyl]-4-sulfamoylbenzamide (CID 51371085) is N-[(S)-[3-[2-oxo-2-(3-sulfanylpropylamino)ethyl]triazol-4-yl]-phenylmethyl]-4-sulfamoylbenzamide.
What is the SMILES notation for N-[(S)-[3-[2-oxo-2-(3-sulfanylpropylamino)ethyl]triazol-4-yl]-phenylmethyl]-4-sulfamoylbenzamide?
The canonical SMILES for N-[(S)-[3-[2-oxo-2-(3-sulfanylpropylamino)ethyl]triazol-4-yl]-phenylmethyl]-4-sulfamoylbenzamide is NS(=O)(=O)c1ccc(C(=O)N[C@@H](c2ccccc2)c2cnnn2CC(=O)NCCCS)cc1.
What is the InChIKey of N-[(S)-[3-[2-oxo-2-(3-sulfanylpropylamino)ethyl]triazol-4-yl]-phenylmethyl]-4-sulfamoylbenzamide?
The InChIKey is SQLGLXFRIDQRKD-FQEVSTJZSA-N. The full InChI is InChI=1S/C21H24N6O4S2/c22-33(30,31)17-9-7-16(8-10-17)21(29)25-20(15-5-2-1-3-6-15)18-13-24-26-27(18)14-19(28)23-11-4-12-32/h1-3,5-10,13,20,32H,4,11-12,14H2,(H,23,28)(H,25,29)(H2,22,30,31)/t20-/m0/s1.
What are the key properties of N-[(S)-[3-[2-oxo-2-(3-sulfanylpropylamino)ethyl]triazol-4-yl]-phenylmethyl]-4-sulfamoylbenzamide?
N-[(S)-[3-[2-oxo-2-(3-sulfanylpropylamino)ethyl]triazol-4-yl]-phenylmethyl]-4-sulfamoylbenzamide has a molecular weight of 488.60 g/mol, XLogP of 0.88, 10 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(S)-[3-[2-oxo-2-(3-sulfanylpropylamino)ethyl]triazol-4-yl]-phenylmethyl]-4-sulfamoylbenzamide is sourced from PubChem (CID 51371085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).