(2S,3R)-N-[5-(cyclopropanecarbonyl)-4-(2,6-dimethoxyphenyl)-1,2,4-triazol-3-yl]-3-(5-methylpyrimidin-2-yl)butane-2-sulfonamide

C23H28N6O5S — CID 177242039

IUPAC(2S,3R)-N-[5-(cyclopropanecarbonyl)-4-(2,6-dimethoxyphenyl)-1,2,4-triazol-3-yl]-3-(5-methylpyrimidin-2-yl)butane-2-sulfonamide
SMILESCOc1cccc(OC)c1-n1c(NS(=O)(=O)[C@@H](C)[C@H](C)c2ncc(C)cn2)nnc1C(=O)C1CC1
InChIInChI=1S/C23H28N6O5S/c1-13-11-24-21(25-12-13)14(2)15(3)35(31,32)28-23-27-26-22(20(30)16-9-10-16)29(23)19-17(33-4)7-6-8-18(19)34-5/h6-8,11-12,14-16H,9-10H2,1-5H3,(H,27,28)/t14-,15-/m0/s1
InChIKeyGYWGHUNXCBTUAR-GJZGRUSLSA-N
MW500.58 g/mol
LogP2.91
Rot. Bonds10

About (2S,3R)-N-[5-(cyclopropanecarbonyl)-4-(2,6-dimethoxyphenyl)-1,2,4-triazol-3-yl]-3-(5-methylpyrimidin-2-yl)butane-2-sulfonamide

(2S,3R)-N-[5-(cyclopropanecarbonyl)-4-(2,6-dimethoxyphenyl)-1,2,4-triazol-3-yl]-3-(5-methylpyrimidin-2-yl)butane-2-sulfonamide (PubChem CID 177242039) has the molecular formula C23H28N6O5S and a molecular weight of 500.58 g/mol. Its IUPAC name is (2S,3R)-N-[5-(cyclopropanecarbonyl)-4-(2,6-dimethoxyphenyl)-1,2,4-triazol-3-yl]-3-(5-methylpyrimidin-2-yl)butane-2-sulfonamide.

Molecular Properties

Compound Name(2S,3R)-N-[5-(cyclopropanecarbonyl)-4-(2,6-dimethoxyphenyl)-1,2,4-triazol-3-yl]-3-(5-methylpyrimidin-2-yl)butane-2-sulfonamide
PubChem CID177242039
Molecular FormulaC23H28N6O5S
Molecular Weight500.58 g/mol
Exact Mass500.18
IUPAC Name(2S,3R)-N-[5-(cyclopropanecarbonyl)-4-(2,6-dimethoxyphenyl)-1,2,4-triazol-3-yl]-3-(5-methylpyrimidin-2-yl)butane-2-sulfonamide
SMILESCOc1cccc(OC)c1-n1c(NS(=O)(=O)[C@@H](C)[C@H](C)c2ncc(C)cn2)nnc1C(=O)C1CC1
InChIInChI=1S/C23H28N6O5S/c1-13-11-24-21(25-12-13)14(2)15(3)35(31,32)28-23-27-26-22(20(30)16-9-10-16)29(23)19-17(33-4)7-6-8-18(19)34-5/h6-8,11-12,14-16H,9-10H2,1-5H3,(H,27,28)/t14-,15-/m0/s1
InChIKeyGYWGHUNXCBTUAR-GJZGRUSLSA-N
XLogP2.91
TPSA138.19 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500500.58
LogP ≤ 52.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Analyze (2S,3R)-N-[5-(cyclopropanecarbonyl)-4-(2,6-dimethoxyphenyl)-1,2,4-triazol-3-yl]-3-(5-methylpyrimidin-2-yl)butane-2-sulfonamide with MolForge

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Related Compounds

N-[4-(2,6-dimethoxyphenyl)-5-phenyl-1,2,4-triazol-3-yl]-3-(5-methylpyrimidin-2-yl)butane-2-sulfonamide
CID 134523095
(2S,3R)-N-[5-(2-cyclopropyl-4-pyridinyl)-4-(2,6-dimethoxyphenyl)-1,2,4-triazol-3-yl]-3-(5-methylpyrimidin-2-yl)butane-2-sulfonamide
CID 178072481
N-[4-(2,6-dimethoxyphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]-3-(5-methylpyrimidin-2-yl)butane-2-sulfonamide
CID 140771243
(2S,3R)-N-[5-(5,6-dihydro-4H-pyrrolo[2,1-e]pyrazol-3-yl)-4-(2,6-dimethoxyphenyl)-1,2,4-triazol-3-yl]-3-(5-methylpyrimidin-2-yl)butane-2-sulfonamide
CID 134558920
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
(2R,3S)-3-(5-chloropyrimidin-2-yl)-N-[4-(2,6-dimethoxyphenyl)-5-(5-methyl-3-pyridinyl)-1,2,4-triazol-3-yl]butane-2-sulfonamide
CID 122701400
(2R,3S)-N-[4-(2,6-dimethoxyphenyl)-5-(6-methoxy-2-pyridinyl)-1,2,4-triazol-3-yl]-3-(5-fluoropyrimidin-2-yl)butane-2-sulfonamide
CID 122701465
N-[5-cyclobutyl-4-(2,6-dimethoxyphenyl)-1,2,4-triazol-3-yl]-3-(5-methylpyrazin-2-yl)butane-2-sulfonamide
CID 139508979
3-(5-chloropyrimidin-2-yl)-N-[4-(2,6-dimethoxyphenyl)-5-(1-methylpyrazol-3-yl)-1,2,4-triazol-3-yl]butane-2-sulfonamide
CID 134541070
(2R,3S)-3-(5-chloropyrimidin-2-yl)-N-[4-(2,6-dimethoxyphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]butane-2-sulfonamide
CID 122701337
(2S,3R)-N-[4-(2-methoxyphenyl)-5-(5-methyl-3-pyridinyl)-1,2,4-triazol-3-yl]-3-(5-methylpyrimidin-2-yl)butane-2-sulfonamide
CID 122701889
(2S,3R)-3-(5-cyanopyrimidin-2-yl)-N-[4-(2,6-dimethoxyphenyl)-5-(5-methyl-3-pyridinyl)-1,2,4-triazol-3-yl]butane-2-sulfonamide
CID 122702464

Frequently Asked Questions

What is the IUPAC name of (2S,3R)-N-[5-(cyclopropanecarbonyl)-4-(2,6-dimethoxyphenyl)-1,2,4-triazol-3-yl]-3-(5-methylpyrimidin-2-yl)butane-2-sulfonamide?
The IUPAC name of (2S,3R)-N-[5-(cyclopropanecarbonyl)-4-(2,6-dimethoxyphenyl)-1,2,4-triazol-3-yl]-3-(5-methylpyrimidin-2-yl)butane-2-sulfonamide (CID 177242039) is (2S,3R)-N-[5-(cyclopropanecarbonyl)-4-(2,6-dimethoxyphenyl)-1,2,4-triazol-3-yl]-3-(5-methylpyrimidin-2-yl)butane-2-sulfonamide.
What is the SMILES notation for (2S,3R)-N-[5-(cyclopropanecarbonyl)-4-(2,6-dimethoxyphenyl)-1,2,4-triazol-3-yl]-3-(5-methylpyrimidin-2-yl)butane-2-sulfonamide?
The canonical SMILES for (2S,3R)-N-[5-(cyclopropanecarbonyl)-4-(2,6-dimethoxyphenyl)-1,2,4-triazol-3-yl]-3-(5-methylpyrimidin-2-yl)butane-2-sulfonamide is COc1cccc(OC)c1-n1c(NS(=O)(=O)[C@@H](C)[C@H](C)c2ncc(C)cn2)nnc1C(=O)C1CC1.
What is the InChIKey of (2S,3R)-N-[5-(cyclopropanecarbonyl)-4-(2,6-dimethoxyphenyl)-1,2,4-triazol-3-yl]-3-(5-methylpyrimidin-2-yl)butane-2-sulfonamide?
The InChIKey is GYWGHUNXCBTUAR-GJZGRUSLSA-N. The full InChI is InChI=1S/C23H28N6O5S/c1-13-11-24-21(25-12-13)14(2)15(3)35(31,32)28-23-27-26-22(20(30)16-9-10-16)29(23)19-17(33-4)7-6-8-18(19)34-5/h6-8,11-12,14-16H,9-10H2,1-5H3,(H,27,28)/t14-,15-/m0/s1.
What are the key properties of (2S,3R)-N-[5-(cyclopropanecarbonyl)-4-(2,6-dimethoxyphenyl)-1,2,4-triazol-3-yl]-3-(5-methylpyrimidin-2-yl)butane-2-sulfonamide?
(2S,3R)-N-[5-(cyclopropanecarbonyl)-4-(2,6-dimethoxyphenyl)-1,2,4-triazol-3-yl]-3-(5-methylpyrimidin-2-yl)butane-2-sulfonamide has a molecular weight of 500.58 g/mol, XLogP of 2.91, 10 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R)-N-[5-(cyclopropanecarbonyl)-4-(2,6-dimethoxyphenyl)-1,2,4-triazol-3-yl]-3-(5-methylpyrimidin-2-yl)butane-2-sulfonamide is sourced from PubChem (CID 177242039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).