N-carbamoyl-2-[[5-[3-(dimethylsulfamoyl)phenyl]-4-(4-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide

C20H21FN6O4S2 — CID 3601438

IUPACN-carbamoyl-2-[[5-[3-(dimethylsulfamoyl)phenyl]-4-(4-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide
SMILESCC(Sc1nnc(-c2cccc(S(=O)(=O)N(C)C)c2)n1-c1ccc(F)cc1)C(=O)NC(N)=O
InChIInChI=1S/C20H21FN6O4S2/c1-12(18(28)23-19(22)29)32-20-25-24-17(27(20)15-9-7-14(21)8-10-15)13-5-4-6-16(11-13)33(30,31)26(2)3/h4-12H,1-3H3,(H3,22,23,28,29)
InChIKeyALINGPGPTVXDGX-UHFFFAOYSA-N
MW492.56 g/mol
LogP2.00
Rot. Bonds7

About N-carbamoyl-2-[[5-[3-(dimethylsulfamoyl)phenyl]-4-(4-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide

N-carbamoyl-2-[[5-[3-(dimethylsulfamoyl)phenyl]-4-(4-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide (PubChem CID 3601438) has the molecular formula C20H21FN6O4S2 and a molecular weight of 492.56 g/mol. Its IUPAC name is N-carbamoyl-2-[[5-[3-(dimethylsulfamoyl)phenyl]-4-(4-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide.

Molecular Properties

Compound NameN-carbamoyl-2-[[5-[3-(dimethylsulfamoyl)phenyl]-4-(4-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide
PubChem CID3601438
Molecular FormulaC20H21FN6O4S2
Molecular Weight492.56 g/mol
Exact Mass492.10
IUPAC NameN-carbamoyl-2-[[5-[3-(dimethylsulfamoyl)phenyl]-4-(4-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide
SMILESCC(Sc1nnc(-c2cccc(S(=O)(=O)N(C)C)c2)n1-c1ccc(F)cc1)C(=O)NC(N)=O
InChIInChI=1S/C20H21FN6O4S2/c1-12(18(28)23-19(22)29)32-20-25-24-17(27(20)15-9-7-14(21)8-10-15)13-5-4-6-16(11-13)33(30,31)26(2)3/h4-12H,1-3H3,(H3,22,23,28,29)
InChIKeyALINGPGPTVXDGX-UHFFFAOYSA-N
XLogP2.00
TPSA140.28 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.56
LogP ≤ 52.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

N-carbamoyl-2-[[5-(3-methylphenyl)-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 112782197
(2R)-2-[[5-[3-(dimethylsulfamoyl)phenyl]-4-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 2545529
(2R)-N-carbamoyl-2-[[4-(4-methylphenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 40559935
3-[4-(4-fluorophenyl)-5-(2-morpholin-4-yl-2-oxoethyl)sulfanyl-1,2,4-triazol-3-yl]-N,N-dimethylbenzenesulfonamide
CID 2419867
N-carbamoyl-2-[[5-[3-(diethylsulfamoyl)phenyl]-4-(2-methylpropyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 16509517
3-[5-[2-(5-chlorothiophen-2-yl)-2-oxoethyl]sulfanyl-4-(4-fluorophenyl)-1,2,4-triazol-3-yl]-N,N-dimethylbenzenesulfonamide
CID 2401277
3-[5-[(1R)-1-cyanoethyl]sulfanyl-4-(3-methylphenyl)-1,2,4-triazol-3-yl]-N,N-dimethylbenzenesulfonamide
CID 2545533
(2R)-2-[[4,5-bis(4-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 2488106
2-[[4-(4-fluorophenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(3-methyl-1,2-oxazol-5-yl)propanamide
CID 46687890
N-carbamoyl-2-[[4-(4-ethoxyphenyl)-5-(3-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 42974431
N-carbamoyl-3-methyl-2-[[5-(3-methylphenyl)-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]butanamide
CID 112782200
2-[[4-(2,5-dimethoxyphenyl)-5-[3-(dimethylsulfamoyl)phenyl]-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 42970569

Frequently Asked Questions

What is the IUPAC name of N-carbamoyl-2-[[5-[3-(dimethylsulfamoyl)phenyl]-4-(4-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide?
The IUPAC name of N-carbamoyl-2-[[5-[3-(dimethylsulfamoyl)phenyl]-4-(4-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide (CID 3601438) is N-carbamoyl-2-[[5-[3-(dimethylsulfamoyl)phenyl]-4-(4-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide.
What is the SMILES notation for N-carbamoyl-2-[[5-[3-(dimethylsulfamoyl)phenyl]-4-(4-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide?
The canonical SMILES for N-carbamoyl-2-[[5-[3-(dimethylsulfamoyl)phenyl]-4-(4-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide is CC(Sc1nnc(-c2cccc(S(=O)(=O)N(C)C)c2)n1-c1ccc(F)cc1)C(=O)NC(N)=O.
What is the InChIKey of N-carbamoyl-2-[[5-[3-(dimethylsulfamoyl)phenyl]-4-(4-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide?
The InChIKey is ALINGPGPTVXDGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21FN6O4S2/c1-12(18(28)23-19(22)29)32-20-25-24-17(27(20)15-9-7-14(21)8-10-15)13-5-4-6-16(11-13)33(30,31)26(2)3/h4-12H,1-3H3,(H3,22,23,28,29).
What are the key properties of N-carbamoyl-2-[[5-[3-(dimethylsulfamoyl)phenyl]-4-(4-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide?
N-carbamoyl-2-[[5-[3-(dimethylsulfamoyl)phenyl]-4-(4-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide has a molecular weight of 492.56 g/mol, XLogP of 2.00, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-carbamoyl-2-[[5-[3-(dimethylsulfamoyl)phenyl]-4-(4-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide is sourced from PubChem (CID 3601438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).