N-[5-cyclobutyl-4-(2,6-dimethoxyphenyl)-1,2,4-triazol-3-yl]-3-(5-methylpyrazin-2-yl)butane-2-sulfonamide

C23H30N6O4S — CID 139508979

IUPACN-[5-cyclobutyl-4-(2,6-dimethoxyphenyl)-1,2,4-triazol-3-yl]-3-(5-methylpyrazin-2-yl)butane-2-sulfonamide
SMILESCOc1cccc(OC)c1-n1c(NS(=O)(=O)C(C)C(C)c2cnc(C)cn2)nnc1C1CCC1
InChIInChI=1S/C23H30N6O4S/c1-14-12-25-18(13-24-14)15(2)16(3)34(30,31)28-23-27-26-22(17-8-6-9-17)29(23)21-19(32-4)10-7-11-20(21)33-5/h7,10-13,15-17H,6,8-9H2,1-5H3,(H,27,28)
InChIKeyIKUPREVSBQOZQG-UHFFFAOYSA-N
MW486.60 g/mol
LogP3.58
Rot. Bonds9

About N-[5-cyclobutyl-4-(2,6-dimethoxyphenyl)-1,2,4-triazol-3-yl]-3-(5-methylpyrazin-2-yl)butane-2-sulfonamide

N-[5-cyclobutyl-4-(2,6-dimethoxyphenyl)-1,2,4-triazol-3-yl]-3-(5-methylpyrazin-2-yl)butane-2-sulfonamide (PubChem CID 139508979) has the molecular formula C23H30N6O4S and a molecular weight of 486.60 g/mol. Its IUPAC name is N-[5-cyclobutyl-4-(2,6-dimethoxyphenyl)-1,2,4-triazol-3-yl]-3-(5-methylpyrazin-2-yl)butane-2-sulfonamide.

Molecular Properties

Compound NameN-[5-cyclobutyl-4-(2,6-dimethoxyphenyl)-1,2,4-triazol-3-yl]-3-(5-methylpyrazin-2-yl)butane-2-sulfonamide
PubChem CID139508979
Molecular FormulaC23H30N6O4S
Molecular Weight486.60 g/mol
Exact Mass486.20
IUPAC NameN-[5-cyclobutyl-4-(2,6-dimethoxyphenyl)-1,2,4-triazol-3-yl]-3-(5-methylpyrazin-2-yl)butane-2-sulfonamide
SMILESCOc1cccc(OC)c1-n1c(NS(=O)(=O)C(C)C(C)c2cnc(C)cn2)nnc1C1CCC1
InChIInChI=1S/C23H30N6O4S/c1-14-12-25-18(13-24-14)15(2)16(3)34(30,31)28-23-27-26-22(17-8-6-9-17)29(23)21-19(32-4)10-7-11-20(21)33-5/h7,10-13,15-17H,6,8-9H2,1-5H3,(H,27,28)
InChIKeyIKUPREVSBQOZQG-UHFFFAOYSA-N
XLogP3.58
TPSA121.12 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.60
LogP ≤ 53.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Related Compounds

(1R,2S)-1-(5-chloropyrimidin-2-yl)-N-[5-cyclopentyl-4-(2,6-dimethoxyphenyl)-1,2,4-triazol-3-yl]-1-methoxypropane-2-sulfonamide
CID 134532252
1-(5-chloropyrimidin-2-yl)-N-[5-cyclopentyl-4-(2,6-dimethoxyphenyl)-1,2,4-triazol-3-yl]-1-methoxypropane-2-sulfonamide
CID 139509009
(2S,3R)-N-[5-[(3R)-3,6-dihydro-2H-pyran-3-yl]-4-(2-hydroxy-6-methoxyphenyl)-1,2,4-triazol-3-yl]-3-(5-methylpyrazin-2-yl)butane-2-sulfonamide
CID 135299879
(1S,2S)-N-[5-cyclobutyl-4-(4,6-dimethoxypyrimidin-5-yl)-1,2,4-triazol-3-yl]-1-(5-methylpyrazin-2-yl)-1-propan-2-yloxypropane-2-sulfonamide
CID 139508994
(2S,3R)-N-[4-(2,6-dimethoxyphenyl)-5-(methoxymethyl)-1,2,4-triazol-3-yl]-3-(5-methoxypyrazin-2-yl)butane-2-sulfonamide
CID 134524124
N-[5-(3-chlorocyclobutyl)-4-(2,6-dimethoxyphenyl)-1,2,4-triazol-3-yl]-1-methoxy-1-(5-methylpyrimidin-2-yl)propane-2-sulfonamide
CID 153434919
(2S,3R)-N-[4-(2,6-dimethoxyphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]-3-(5-methoxypyrazin-2-yl)butane-2-sulfonamide;N-[4-(2,6-dimethoxyphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]-3-(5-methoxypyrazin-2-yl)butane-2-sulfonamide
CID 122701866
(1R,2S)-1-(5-chloropyrimidin-2-yl)-N-[4-(2,6-dimethoxyphenyl)-5-(3-methoxycyclobutyl)-1,2,4-triazol-3-yl]-1-methoxypropane-2-sulfonamide
CID 134532207
(1R,2S)-N-[4-(2,6-dimethoxyphenyl)-5-(5-methyl-1H-pyrazol-3-yl)-1,2,4-triazol-3-yl]-1-methoxy-1-(5-methylpyrazin-2-yl)propane-2-sulfonamide
CID 134542747
N-[4-(2,6-dimethoxyphenyl)-5-(5-methyl-3-pyridinyl)-1,2,4-triazol-3-yl]-1-methoxy-1-(5-methylpyrazin-2-yl)propane-2-sulfonamide
CID 140771267
(1S,2R)-1-(5-chloro-2-pyridinyl)-N-[5-cyclobutyl-4-(4,6-dimethoxypyrimidin-5-yl)-1,2,4-triazol-3-yl]-1-methoxypropane-2-sulfonamide
CID 139508997
(1R,2S)-1-(5-chloropyrimidin-2-yl)-N-[5-(3-cyanocyclobutyl)-4-(2,6-dimethoxyphenyl)-1,2,4-triazol-3-yl]-1-methoxypropane-2-sulfonamide
CID 134532051

Frequently Asked Questions

What is the IUPAC name of N-[5-cyclobutyl-4-(2,6-dimethoxyphenyl)-1,2,4-triazol-3-yl]-3-(5-methylpyrazin-2-yl)butane-2-sulfonamide?
The IUPAC name of N-[5-cyclobutyl-4-(2,6-dimethoxyphenyl)-1,2,4-triazol-3-yl]-3-(5-methylpyrazin-2-yl)butane-2-sulfonamide (CID 139508979) is N-[5-cyclobutyl-4-(2,6-dimethoxyphenyl)-1,2,4-triazol-3-yl]-3-(5-methylpyrazin-2-yl)butane-2-sulfonamide.
What is the SMILES notation for N-[5-cyclobutyl-4-(2,6-dimethoxyphenyl)-1,2,4-triazol-3-yl]-3-(5-methylpyrazin-2-yl)butane-2-sulfonamide?
The canonical SMILES for N-[5-cyclobutyl-4-(2,6-dimethoxyphenyl)-1,2,4-triazol-3-yl]-3-(5-methylpyrazin-2-yl)butane-2-sulfonamide is COc1cccc(OC)c1-n1c(NS(=O)(=O)C(C)C(C)c2cnc(C)cn2)nnc1C1CCC1.
What is the InChIKey of N-[5-cyclobutyl-4-(2,6-dimethoxyphenyl)-1,2,4-triazol-3-yl]-3-(5-methylpyrazin-2-yl)butane-2-sulfonamide?
The InChIKey is IKUPREVSBQOZQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30N6O4S/c1-14-12-25-18(13-24-14)15(2)16(3)34(30,31)28-23-27-26-22(17-8-6-9-17)29(23)21-19(32-4)10-7-11-20(21)33-5/h7,10-13,15-17H,6,8-9H2,1-5H3,(H,27,28).
What are the key properties of N-[5-cyclobutyl-4-(2,6-dimethoxyphenyl)-1,2,4-triazol-3-yl]-3-(5-methylpyrazin-2-yl)butane-2-sulfonamide?
N-[5-cyclobutyl-4-(2,6-dimethoxyphenyl)-1,2,4-triazol-3-yl]-3-(5-methylpyrazin-2-yl)butane-2-sulfonamide has a molecular weight of 486.60 g/mol, XLogP of 3.58, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-cyclobutyl-4-(2,6-dimethoxyphenyl)-1,2,4-triazol-3-yl]-3-(5-methylpyrazin-2-yl)butane-2-sulfonamide is sourced from PubChem (CID 139508979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).