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

C22H21N5O4S2 — CID 40794687

IUPAC(2R)-2-[[4-benzyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-sulfamoylphenyl)propanamide
SMILESC[C@@H](Sc1nnc(-c2ccco2)n1Cc1ccccc1)C(=O)Nc1ccc(S(N)(=O)=O)cc1
InChIInChI=1S/C22H21N5O4S2/c1-15(21(28)24-17-9-11-18(12-10-17)33(23,29)30)32-22-26-25-20(19-8-5-13-31-19)27(22)14-16-6-3-2-4-7-16/h2-13,15H,14H2,1H3,(H,24,28)(H2,23,29,30)/t15-/m1/s1
InChIKeyNABBBCYDSHKGPC-OAHLLOKOSA-N
MW483.58 g/mol
LogP3.35
Rot. Bonds8

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

(2R)-2-[[4-benzyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-sulfamoylphenyl)propanamide (PubChem CID 40794687) has the molecular formula C22H21N5O4S2 and a molecular weight of 483.58 g/mol. Its IUPAC name is (2R)-2-[[4-benzyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-sulfamoylphenyl)propanamide.

Molecular Properties

Compound Name(2R)-2-[[4-benzyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-sulfamoylphenyl)propanamide
PubChem CID40794687
Molecular FormulaC22H21N5O4S2
Molecular Weight483.58 g/mol
Exact Mass483.10
IUPAC Name(2R)-2-[[4-benzyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-sulfamoylphenyl)propanamide
SMILESC[C@@H](Sc1nnc(-c2ccco2)n1Cc1ccccc1)C(=O)Nc1ccc(S(N)(=O)=O)cc1
InChIInChI=1S/C22H21N5O4S2/c1-15(21(28)24-17-9-11-18(12-10-17)33(23,29)30)32-22-26-25-20(19-8-5-13-31-19)27(22)14-16-6-3-2-4-7-16/h2-13,15H,14H2,1H3,(H,24,28)(H2,23,29,30)/t15-/m1/s1
InChIKeyNABBBCYDSHKGPC-OAHLLOKOSA-N
XLogP3.35
TPSA133.11 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.58
LogP ≤ 53.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

N-(4-acetylphenyl)-2-[[4-benzyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 42964705
(2S)-2-[[4-benzyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-(methylcarbamoyl)propanamide
CID 7265774
N-(4-chlorophenyl)-2-[[4-ethyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 4821286
2-[[4-benzyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-[2-(difluoromethoxy)phenyl]propanamide
CID 55419040
(2R)-2-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-(4-sulfamoylphenyl)propanamide
CID 2638742
2-[[4-ethyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-fluorophenyl)propanamide
CID 4822052
(2R)-2-[(5-benzyl-4-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-(4-sulfamoylphenyl)propanamide
CID 41155612
2-[[4-benzyl-5-(2-methylfuran-3-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-nitrophenyl)propanamide
CID 112785688
2-[(5-phenyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]-N-(4-sulfamoylphenyl)propanamide
CID 42970717
(2S)-2-[[4-benzyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methoxy-5-nitrophenyl)propanamide
CID 2586072
2-[[4-benzyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-(3-sulfamoylphenyl)acetamide
CID 3902311
2-[[4-ethyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-(phenylcarbamoyl)propanamide
CID 24566207

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[[4-benzyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-sulfamoylphenyl)propanamide?
The IUPAC name of (2R)-2-[[4-benzyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-sulfamoylphenyl)propanamide (CID 40794687) is (2R)-2-[[4-benzyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-sulfamoylphenyl)propanamide.
What is the SMILES notation for (2R)-2-[[4-benzyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-sulfamoylphenyl)propanamide?
The canonical SMILES for (2R)-2-[[4-benzyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-sulfamoylphenyl)propanamide is C[C@@H](Sc1nnc(-c2ccco2)n1Cc1ccccc1)C(=O)Nc1ccc(S(N)(=O)=O)cc1.
What is the InChIKey of (2R)-2-[[4-benzyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-sulfamoylphenyl)propanamide?
The InChIKey is NABBBCYDSHKGPC-OAHLLOKOSA-N. The full InChI is InChI=1S/C22H21N5O4S2/c1-15(21(28)24-17-9-11-18(12-10-17)33(23,29)30)32-22-26-25-20(19-8-5-13-31-19)27(22)14-16-6-3-2-4-7-16/h2-13,15H,14H2,1H3,(H,24,28)(H2,23,29,30)/t15-/m1/s1.
What are the key properties of (2R)-2-[[4-benzyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-sulfamoylphenyl)propanamide?
(2R)-2-[[4-benzyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-sulfamoylphenyl)propanamide has a molecular weight of 483.58 g/mol, XLogP of 3.35, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[[4-benzyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-sulfamoylphenyl)propanamide is sourced from PubChem (CID 40794687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).