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

C22H25ClN8O4S — CID 134541070

IUPAC3-(5-chloropyrimidin-2-yl)-N-[4-(2,6-dimethoxyphenyl)-5-(1-methylpyrazol-3-yl)-1,2,4-triazol-3-yl]butane-2-sulfonamide
SMILESCOc1cccc(OC)c1-n1c(NS(=O)(=O)C(C)C(C)c2ncc(Cl)cn2)nnc1-c1ccn(C)n1
InChIInChI=1S/C22H25ClN8O4S/c1-13(20-24-11-15(23)12-25-20)14(2)36(32,33)29-22-27-26-21(16-9-10-30(3)28-16)31(22)19-17(34-4)7-6-8-18(19)35-5/h6-14H,1-5H3,(H,27,29)
InChIKeyBGPUKBXKSSHJHI-UHFFFAOYSA-N
MW533.01 g/mol
LogP3.06
Rot. Bonds9

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

3-(5-chloropyrimidin-2-yl)-N-[4-(2,6-dimethoxyphenyl)-5-(1-methylpyrazol-3-yl)-1,2,4-triazol-3-yl]butane-2-sulfonamide (PubChem CID 134541070) has the molecular formula C22H25ClN8O4S and a molecular weight of 533.01 g/mol. Its IUPAC name is 3-(5-chloropyrimidin-2-yl)-N-[4-(2,6-dimethoxyphenyl)-5-(1-methylpyrazol-3-yl)-1,2,4-triazol-3-yl]butane-2-sulfonamide.

Molecular Properties

Compound Name3-(5-chloropyrimidin-2-yl)-N-[4-(2,6-dimethoxyphenyl)-5-(1-methylpyrazol-3-yl)-1,2,4-triazol-3-yl]butane-2-sulfonamide
PubChem CID134541070
Molecular FormulaC22H25ClN8O4S
Molecular Weight533.01 g/mol
Exact Mass532.14
IUPAC Name3-(5-chloropyrimidin-2-yl)-N-[4-(2,6-dimethoxyphenyl)-5-(1-methylpyrazol-3-yl)-1,2,4-triazol-3-yl]butane-2-sulfonamide
SMILESCOc1cccc(OC)c1-n1c(NS(=O)(=O)C(C)C(C)c2ncc(Cl)cn2)nnc1-c1ccn(C)n1
InChIInChI=1S/C22H25ClN8O4S/c1-13(20-24-11-15(23)12-25-20)14(2)36(32,33)29-22-27-26-21(16-9-10-30(3)28-16)31(22)19-17(34-4)7-6-8-18(19)35-5/h6-14H,1-5H3,(H,27,29)
InChIKeyBGPUKBXKSSHJHI-UHFFFAOYSA-N
XLogP3.06
TPSA138.94 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500533.01
LogP ≤ 53.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

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Related Compounds

1-(5-chloropyrimidin-2-yl)-N-[4-(2,6-dimethoxyphenyl)-5-(1-methylpyrazol-3-yl)-1,2,4-triazol-3-yl]-1-methoxypropane-2-sulfonamide
CID 134541529
(1R,2S)-N-[4-(2,6-dimethoxyphenyl)-5-(1-methylpyrazol-3-yl)-1,2,4-triazol-3-yl]-1-(5-fluoropyrimidin-2-yl)-1-hydroxypropane-2-sulfonamide
CID 134542554
N-[4-(2,6-dimethoxyphenyl)-5-(1-methylpyrazol-3-yl)-1,2,4-triazol-3-yl]-1-(5-fluoropyrimidin-2-yl)-1-methoxypropane-2-sulfonamide
CID 134541489
(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
(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
(1R,2S)-N-[4-(2,6-dimethoxyphenyl)-5-(1-methylpyrazol-3-yl)-1,2,4-triazol-3-yl]-1-ethoxy-1-(5-methylpyrimidin-2-yl)propane-2-sulfonamide
CID 134541207
1-(5-cyanopyrimidin-2-yl)-N-[4-(2,6-dimethoxyphenyl)-5-(1-methylpyrazol-3-yl)-1,2,4-triazol-3-yl]-1-methoxypropane-2-sulfonamide
CID 134541798
(1R,2R)-N-[4-(2,6-dimethoxyphenyl)-5-(1-methylpyrazol-3-yl)-1,2,4-triazol-3-yl]-1-(5-fluoro-2-pyridinyl)-1-hydroxypropane-2-sulfonamide
CID 134542540
(2S,3R)-3-(5-chloropyrimidin-2-yl)-N-[4-(1-methoxypropyl)-5-(1-methylpyrazol-3-yl)-1,2,4-triazol-3-yl]butane-2-sulfonamide
CID 134541690
N-[4-(2,6-dimethoxyphenyl)-5-phenyl-1,2,4-triazol-3-yl]-3-(5-methylpyrimidin-2-yl)butane-2-sulfonamide
CID 134523095
(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
(1S,2S)-1-(5-chloropyrimidin-2-yl)-N-[4-(2,6-dimethoxyphenyl)-5-(6-methoxy-2-pyridinyl)-1,2,4-triazol-3-yl]-1-methoxypropane-2-sulfonamide
CID 122702480

Frequently Asked Questions

What is the IUPAC name of 3-(5-chloropyrimidin-2-yl)-N-[4-(2,6-dimethoxyphenyl)-5-(1-methylpyrazol-3-yl)-1,2,4-triazol-3-yl]butane-2-sulfonamide?
The IUPAC name of 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) is 3-(5-chloropyrimidin-2-yl)-N-[4-(2,6-dimethoxyphenyl)-5-(1-methylpyrazol-3-yl)-1,2,4-triazol-3-yl]butane-2-sulfonamide.
What is the SMILES notation for 3-(5-chloropyrimidin-2-yl)-N-[4-(2,6-dimethoxyphenyl)-5-(1-methylpyrazol-3-yl)-1,2,4-triazol-3-yl]butane-2-sulfonamide?
The canonical SMILES for 3-(5-chloropyrimidin-2-yl)-N-[4-(2,6-dimethoxyphenyl)-5-(1-methylpyrazol-3-yl)-1,2,4-triazol-3-yl]butane-2-sulfonamide is COc1cccc(OC)c1-n1c(NS(=O)(=O)C(C)C(C)c2ncc(Cl)cn2)nnc1-c1ccn(C)n1.
What is the InChIKey of 3-(5-chloropyrimidin-2-yl)-N-[4-(2,6-dimethoxyphenyl)-5-(1-methylpyrazol-3-yl)-1,2,4-triazol-3-yl]butane-2-sulfonamide?
The InChIKey is BGPUKBXKSSHJHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25ClN8O4S/c1-13(20-24-11-15(23)12-25-20)14(2)36(32,33)29-22-27-26-21(16-9-10-30(3)28-16)31(22)19-17(34-4)7-6-8-18(19)35-5/h6-14H,1-5H3,(H,27,29).
What are the key properties of 3-(5-chloropyrimidin-2-yl)-N-[4-(2,6-dimethoxyphenyl)-5-(1-methylpyrazol-3-yl)-1,2,4-triazol-3-yl]butane-2-sulfonamide?
3-(5-chloropyrimidin-2-yl)-N-[4-(2,6-dimethoxyphenyl)-5-(1-methylpyrazol-3-yl)-1,2,4-triazol-3-yl]butane-2-sulfonamide has a molecular weight of 533.01 g/mol, XLogP of 3.06, 9 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-chloropyrimidin-2-yl)-N-[4-(2,6-dimethoxyphenyl)-5-(1-methylpyrazol-3-yl)-1,2,4-triazol-3-yl]butane-2-sulfonamide is sourced from PubChem (CID 134541070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).