(2S)-2-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanyl]-N-(4-sulfamoylphenyl)propanamide

C17H17N5O3S2 — CID 7908438

IUPAC(2S)-2-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanyl]-N-(4-sulfamoylphenyl)propanamide
SMILESC[C@H](Sc1n[nH]c(-c2ccccc2)n1)C(=O)Nc1ccc(S(N)(=O)=O)cc1
InChIInChI=1S/C17H17N5O3S2/c1-11(16(23)19-13-7-9-14(10-8-13)27(18,24)25)26-17-20-15(21-22-17)12-5-3-2-4-6-12/h2-11H,1H3,(H,19,23)(H2,18,24,25)(H,20,21,22)/t11-/m0/s1
InChIKeyLHIBJNOKLSZCSD-NSHDSACASA-N
MW403.49 g/mol
LogP2.24
Rot. Bonds6

About (2S)-2-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanyl]-N-(4-sulfamoylphenyl)propanamide

(2S)-2-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanyl]-N-(4-sulfamoylphenyl)propanamide (PubChem CID 7908438) has the molecular formula C17H17N5O3S2 and a molecular weight of 403.49 g/mol. Its IUPAC name is (2S)-2-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanyl]-N-(4-sulfamoylphenyl)propanamide.

Molecular Properties

Compound Name(2S)-2-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanyl]-N-(4-sulfamoylphenyl)propanamide
PubChem CID7908438
Molecular FormulaC17H17N5O3S2
Molecular Weight403.49 g/mol
Exact Mass403.08
IUPAC Name(2S)-2-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanyl]-N-(4-sulfamoylphenyl)propanamide
SMILESC[C@H](Sc1n[nH]c(-c2ccccc2)n1)C(=O)Nc1ccc(S(N)(=O)=O)cc1
InChIInChI=1S/C17H17N5O3S2/c1-11(16(23)19-13-7-9-14(10-8-13)27(18,24)25)26-17-20-15(21-22-17)12-5-3-2-4-6-12/h2-11H,1H3,(H,19,23)(H2,18,24,25)(H,20,21,22)/t11-/m0/s1
InChIKeyLHIBJNOKLSZCSD-NSHDSACASA-N
XLogP2.24
TPSA130.83 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.49
LogP ≤ 52.24
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

(2R)-N-(4-fluorophenyl)-2-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanyl]propanamide
CID 7556545
(2S)-2-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanyl]-N-[4-(trifluoromethyl)phenyl]propanamide
CID 7556553
ethyl 4-[2-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanyl]propanoylamino]benzoate
CID 4266132
(2S)-N-(3,5-dichlorophenyl)-2-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanyl]propanamide
CID 7908331
(2R)-2-[[5-(4-ethylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-phenylpropanamide
CID 7538172
(2R)-N-(3-chlorophenyl)-2-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanyl]propanamide
CID 7908329
(2S)-N-(2,3-dihydro-1H-inden-5-yl)-2-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanyl]propanamide
CID 8738925
(2R)-N-(2,6-dimethylphenyl)-2-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanyl]propanamide
CID 8738914
(2S)-N-(2-phenylphenyl)-2-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanyl]propanamide
CID 7908423
(2S)-2-[(6-oxo-4-phenyl-1H-pyrimidin-2-yl)sulfanyl]-N-(4-sulfamoylphenyl)propanamide
CID 135880626
2-[[5-(furan-3-yl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-phenylpropanamide
CID 71005743
N-phenyl-2-[(5-thiophen-3-yl-1H-1,2,4-triazol-3-yl)sulfanyl]propanamide
CID 71006382

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanyl]-N-(4-sulfamoylphenyl)propanamide?
The IUPAC name of (2S)-2-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanyl]-N-(4-sulfamoylphenyl)propanamide (CID 7908438) is (2S)-2-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanyl]-N-(4-sulfamoylphenyl)propanamide.
What is the SMILES notation for (2S)-2-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanyl]-N-(4-sulfamoylphenyl)propanamide?
The canonical SMILES for (2S)-2-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanyl]-N-(4-sulfamoylphenyl)propanamide is C[C@H](Sc1n[nH]c(-c2ccccc2)n1)C(=O)Nc1ccc(S(N)(=O)=O)cc1.
What is the InChIKey of (2S)-2-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanyl]-N-(4-sulfamoylphenyl)propanamide?
The InChIKey is LHIBJNOKLSZCSD-NSHDSACASA-N. The full InChI is InChI=1S/C17H17N5O3S2/c1-11(16(23)19-13-7-9-14(10-8-13)27(18,24)25)26-17-20-15(21-22-17)12-5-3-2-4-6-12/h2-11H,1H3,(H,19,23)(H2,18,24,25)(H,20,21,22)/t11-/m0/s1.
What are the key properties of (2S)-2-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanyl]-N-(4-sulfamoylphenyl)propanamide?
(2S)-2-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanyl]-N-(4-sulfamoylphenyl)propanamide has a molecular weight of 403.49 g/mol, XLogP of 2.24, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanyl]-N-(4-sulfamoylphenyl)propanamide is sourced from PubChem (CID 7908438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).