(2R)-2-[(5-benzyl-4-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-(4-sulfamoylphenyl)propanamide

C19H21N5O3S2 — CID 41155612

IUPAC(2R)-2-[(5-benzyl-4-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-(4-sulfamoylphenyl)propanamide
SMILESC[C@@H](Sc1nnc(Cc2ccccc2)n1C)C(=O)Nc1ccc(S(N)(=O)=O)cc1
InChIInChI=1S/C19H21N5O3S2/c1-13(18(25)21-15-8-10-16(11-9-15)29(20,26)27)28-19-23-22-17(24(19)2)12-14-6-4-3-5-7-14/h3-11,13H,12H2,1-2H3,(H,21,25)(H2,20,26,27)/t13-/m1/s1
InChIKeyMGZCDWQBPRHIJR-CYBMUJFWSA-N
MW431.54 g/mol
LogP2.17
Rot. Bonds7

About (2R)-2-[(5-benzyl-4-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-(4-sulfamoylphenyl)propanamide

(2R)-2-[(5-benzyl-4-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-(4-sulfamoylphenyl)propanamide (PubChem CID 41155612) has the molecular formula C19H21N5O3S2 and a molecular weight of 431.54 g/mol. Its IUPAC name is (2R)-2-[(5-benzyl-4-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-(4-sulfamoylphenyl)propanamide.

Molecular Properties

Compound Name(2R)-2-[(5-benzyl-4-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-(4-sulfamoylphenyl)propanamide
PubChem CID41155612
Molecular FormulaC19H21N5O3S2
Molecular Weight431.54 g/mol
Exact Mass431.11
IUPAC Name(2R)-2-[(5-benzyl-4-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-(4-sulfamoylphenyl)propanamide
SMILESC[C@@H](Sc1nnc(Cc2ccccc2)n1C)C(=O)Nc1ccc(S(N)(=O)=O)cc1
InChIInChI=1S/C19H21N5O3S2/c1-13(18(25)21-15-8-10-16(11-9-15)29(20,26)27)28-19-23-22-17(24(19)2)12-14-6-4-3-5-7-14/h3-11,13H,12H2,1-2H3,(H,21,25)(H2,20,26,27)/t13-/m1/s1
InChIKeyMGZCDWQBPRHIJR-CYBMUJFWSA-N
XLogP2.17
TPSA119.97 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.54
LogP ≤ 52.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

(2R)-2-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-(4-sulfamoylphenyl)propanamide
CID 2638742
(2S)-2-[(5-benzyl-4-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-carbamoylpropanamide
CID 7363140
(2S)-2-[(5-benzyl-4-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-ethylpropanamide
CID 8601443
(2R)-2-[[4-benzyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-sulfamoylphenyl)propanamide
CID 40794687
(2S)-2-[[4-methyl-5-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-sulfamoylphenyl)propanamide
CID 2663382
2-[(5-benzyl-4-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-phenylbutanamide
CID 2982082
2-[[4-methyl-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-phenylpropanamide
CID 16511417
(2S)-2-benzylsulfanyl-N-(4-sulfamoylphenyl)propanamide
CID 2647848
2-[(5-benzyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-(4-nitrophenyl)propanamide
CID 46695495
2-[(5-phenyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]-N-(4-sulfamoylphenyl)propanamide
CID 42970717
(2R)-2-[[4-methyl-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-pyrrolidin-1-ylsulfonylphenyl)propanamide
CID 40862433
N-(4-hydroxyphenyl)-2-[[4-methyl-5-[(4-methylphenyl)sulfonylmethyl]-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 23407273

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[(5-benzyl-4-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-(4-sulfamoylphenyl)propanamide?
The IUPAC name of (2R)-2-[(5-benzyl-4-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-(4-sulfamoylphenyl)propanamide (CID 41155612) is (2R)-2-[(5-benzyl-4-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-(4-sulfamoylphenyl)propanamide.
What is the SMILES notation for (2R)-2-[(5-benzyl-4-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-(4-sulfamoylphenyl)propanamide?
The canonical SMILES for (2R)-2-[(5-benzyl-4-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-(4-sulfamoylphenyl)propanamide is C[C@@H](Sc1nnc(Cc2ccccc2)n1C)C(=O)Nc1ccc(S(N)(=O)=O)cc1.
What is the InChIKey of (2R)-2-[(5-benzyl-4-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-(4-sulfamoylphenyl)propanamide?
The InChIKey is MGZCDWQBPRHIJR-CYBMUJFWSA-N. The full InChI is InChI=1S/C19H21N5O3S2/c1-13(18(25)21-15-8-10-16(11-9-15)29(20,26)27)28-19-23-22-17(24(19)2)12-14-6-4-3-5-7-14/h3-11,13H,12H2,1-2H3,(H,21,25)(H2,20,26,27)/t13-/m1/s1.
What are the key properties of (2R)-2-[(5-benzyl-4-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-(4-sulfamoylphenyl)propanamide?
(2R)-2-[(5-benzyl-4-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-(4-sulfamoylphenyl)propanamide has a molecular weight of 431.54 g/mol, XLogP of 2.17, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[(5-benzyl-4-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-(4-sulfamoylphenyl)propanamide is sourced from PubChem (CID 41155612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).