(2R)-2-[[4-phenyl-5-(pyrrolidin-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(3-sulfamoylphenyl)propanamide

C22H26N6O3S2 — CID 40798231

IUPAC(2R)-2-[[4-phenyl-5-(pyrrolidin-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(3-sulfamoylphenyl)propanamide
SMILESC[C@@H](Sc1nnc(CN2CCCC2)n1-c1ccccc1)C(=O)Nc1cccc(S(N)(=O)=O)c1
InChIInChI=1S/C22H26N6O3S2/c1-16(21(29)24-17-8-7-11-19(14-17)33(23,30)31)32-22-26-25-20(15-27-12-5-6-13-27)28(22)18-9-3-2-4-10-18/h2-4,7-11,14,16H,5-6,12-13,15H2,1H3,(H,24,29)(H2,23,30,31)/t16-/m1/s1
InChIKeyRCUYELAOXRRGEO-MRXNPFEDSA-N
MW486.62 g/mol
LogP2.63
Rot. Bonds8

About (2R)-2-[[4-phenyl-5-(pyrrolidin-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(3-sulfamoylphenyl)propanamide

(2R)-2-[[4-phenyl-5-(pyrrolidin-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(3-sulfamoylphenyl)propanamide (PubChem CID 40798231) has the molecular formula C22H26N6O3S2 and a molecular weight of 486.62 g/mol. Its IUPAC name is (2R)-2-[[4-phenyl-5-(pyrrolidin-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(3-sulfamoylphenyl)propanamide.

Molecular Properties

Compound Name(2R)-2-[[4-phenyl-5-(pyrrolidin-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(3-sulfamoylphenyl)propanamide
PubChem CID40798231
Molecular FormulaC22H26N6O3S2
Molecular Weight486.62 g/mol
Exact Mass486.15
IUPAC Name(2R)-2-[[4-phenyl-5-(pyrrolidin-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(3-sulfamoylphenyl)propanamide
SMILESC[C@@H](Sc1nnc(CN2CCCC2)n1-c1ccccc1)C(=O)Nc1cccc(S(N)(=O)=O)c1
InChIInChI=1S/C22H26N6O3S2/c1-16(21(29)24-17-8-7-11-19(14-17)33(23,30)31)32-22-26-25-20(15-27-12-5-6-13-27)28(22)18-9-3-2-4-10-18/h2-4,7-11,14,16H,5-6,12-13,15H2,1H3,(H,24,29)(H2,23,30,31)/t16-/m1/s1
InChIKeyRCUYELAOXRRGEO-MRXNPFEDSA-N
XLogP2.63
TPSA123.21 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.62
LogP ≤ 52.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

(2R)-N-(2-oxo-1,3-dihydrobenzimidazol-5-yl)-2-[[4-phenyl-5-(piperidin-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 30826050
(2R)-N-(4-chloro-2-fluorophenyl)-2-[[4-phenyl-5-(piperidin-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 25414895
N-[4-[2-[[4-phenyl-5-(piperidin-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]propanoyl]phenyl]acetamide
CID 112777437
(2R)-N-(5-chloro-2-pyridinyl)-2-[[4-phenyl-5-(pyrrolidin-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 40797211
4-[2-[[5-(benzenesulfonylmethyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]propanoylamino]benzoic acid
CID 23407035
(2S)-N-(1,3-benzodioxol-5-yl)-2-[[4-(4-fluorophenyl)-5-(piperidin-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 40967931
(2R)-N-[(4-methoxyphenyl)methyl]-2-[[4-phenyl-5-(pyrrolidin-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 40799659
N-(4-methoxyphenyl)-3-methyl-2-[[4-phenyl-5-(pyrrolidin-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]butanamide
CID 55458300
(2S)-1-(1H-indol-3-yl)-2-[[4-phenyl-5-(pyrrolidin-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]propan-1-one
CID 40798431
2-[[5-(benzenesulfonylmethyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-[4-(dimethylsulfamoyl)phenyl]propanamide
CID 23407036
2-[[4-(4-chlorophenyl)-5-(piperidin-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(5-chloro-2-pyridinyl)propanamide
CID 17426961
2-[[5-(morpholin-4-ylmethyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(1,3-thiazol-2-yl)propanamide
CID 17017769

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[[4-phenyl-5-(pyrrolidin-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(3-sulfamoylphenyl)propanamide?
The IUPAC name of (2R)-2-[[4-phenyl-5-(pyrrolidin-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(3-sulfamoylphenyl)propanamide (CID 40798231) is (2R)-2-[[4-phenyl-5-(pyrrolidin-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(3-sulfamoylphenyl)propanamide.
What is the SMILES notation for (2R)-2-[[4-phenyl-5-(pyrrolidin-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(3-sulfamoylphenyl)propanamide?
The canonical SMILES for (2R)-2-[[4-phenyl-5-(pyrrolidin-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(3-sulfamoylphenyl)propanamide is C[C@@H](Sc1nnc(CN2CCCC2)n1-c1ccccc1)C(=O)Nc1cccc(S(N)(=O)=O)c1.
What is the InChIKey of (2R)-2-[[4-phenyl-5-(pyrrolidin-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(3-sulfamoylphenyl)propanamide?
The InChIKey is RCUYELAOXRRGEO-MRXNPFEDSA-N. The full InChI is InChI=1S/C22H26N6O3S2/c1-16(21(29)24-17-8-7-11-19(14-17)33(23,30)31)32-22-26-25-20(15-27-12-5-6-13-27)28(22)18-9-3-2-4-10-18/h2-4,7-11,14,16H,5-6,12-13,15H2,1H3,(H,24,29)(H2,23,30,31)/t16-/m1/s1.
What are the key properties of (2R)-2-[[4-phenyl-5-(pyrrolidin-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(3-sulfamoylphenyl)propanamide?
(2R)-2-[[4-phenyl-5-(pyrrolidin-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(3-sulfamoylphenyl)propanamide has a molecular weight of 486.62 g/mol, XLogP of 2.63, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[[4-phenyl-5-(pyrrolidin-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(3-sulfamoylphenyl)propanamide is sourced from PubChem (CID 40798231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).