(2S,3R)-3-(5-chloro-2-pyridinyl)-N-[4-(4,6-dimethoxypyrimidin-5-yl)-5-(5-methylfuran-2-yl)-1,2,4-triazol-3-yl]butane-2-sulfonamide

C22H24ClN7O5S — CID 134543858

IUPAC(2S,3R)-3-(5-chloro-2-pyridinyl)-N-[4-(4,6-dimethoxypyrimidin-5-yl)-5-(5-methylfuran-2-yl)-1,2,4-triazol-3-yl]butane-2-sulfonamide
SMILESCOc1ncnc(OC)c1-n1c(NS(=O)(=O)[C@@H](C)[C@H](C)c2ccc(Cl)cn2)nnc1-c1ccc(C)o1
InChIInChI=1S/C22H24ClN7O5S/c1-12-6-9-17(35-12)19-27-28-22(30(19)18-20(33-4)25-11-26-21(18)34-5)29-36(31,32)14(3)13(2)16-8-7-15(23)10-24-16/h6-11,13-14H,1-5H3,(H,28,29)/t13-,14-/m0/s1
InChIKeyLIPPFJKHLCHIHD-KBPBESRZSA-N
MW534.00 g/mol
LogP3.63
Rot. Bonds9

About (2S,3R)-3-(5-chloro-2-pyridinyl)-N-[4-(4,6-dimethoxypyrimidin-5-yl)-5-(5-methylfuran-2-yl)-1,2,4-triazol-3-yl]butane-2-sulfonamide

(2S,3R)-3-(5-chloro-2-pyridinyl)-N-[4-(4,6-dimethoxypyrimidin-5-yl)-5-(5-methylfuran-2-yl)-1,2,4-triazol-3-yl]butane-2-sulfonamide (PubChem CID 134543858) has the molecular formula C22H24ClN7O5S and a molecular weight of 534.00 g/mol. Its IUPAC name is (2S,3R)-3-(5-chloro-2-pyridinyl)-N-[4-(4,6-dimethoxypyrimidin-5-yl)-5-(5-methylfuran-2-yl)-1,2,4-triazol-3-yl]butane-2-sulfonamide.

Molecular Properties

Compound Name(2S,3R)-3-(5-chloro-2-pyridinyl)-N-[4-(4,6-dimethoxypyrimidin-5-yl)-5-(5-methylfuran-2-yl)-1,2,4-triazol-3-yl]butane-2-sulfonamide
PubChem CID134543858
Molecular FormulaC22H24ClN7O5S
Molecular Weight534.00 g/mol
Exact Mass533.12
IUPAC Name(2S,3R)-3-(5-chloro-2-pyridinyl)-N-[4-(4,6-dimethoxypyrimidin-5-yl)-5-(5-methylfuran-2-yl)-1,2,4-triazol-3-yl]butane-2-sulfonamide
SMILESCOc1ncnc(OC)c1-n1c(NS(=O)(=O)[C@@H](C)[C@H](C)c2ccc(Cl)cn2)nnc1-c1ccc(C)o1
InChIInChI=1S/C22H24ClN7O5S/c1-12-6-9-17(35-12)19-27-28-22(30(19)18-20(33-4)25-11-26-21(18)34-5)29-36(31,32)14(3)13(2)16-8-7-15(23)10-24-16/h6-11,13-14H,1-5H3,(H,28,29)/t13-,14-/m0/s1
InChIKeyLIPPFJKHLCHIHD-KBPBESRZSA-N
XLogP3.63
TPSA147.15 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500534.00
LogP ≤ 53.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

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Related Compounds

(1R,2S)-1-(5-chloropyrimidin-2-yl)-N-[4-(4,6-dimethoxypyrimidin-5-yl)-5-(5-methylfuran-2-yl)-1,2,4-triazol-3-yl]-1-methoxypropane-2-sulfonamide
CID 139463046
3-(5-chloro-2-pyridinyl)-N-[4-(4,6-dimethoxypyrimidin-5-yl)-5-(1-methylpyrazol-4-yl)-1,2,4-triazol-3-yl]butane-2-sulfonamide
CID 134541666
(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-[4-(2,6-dimethoxyphenyl)-5-(5-methylfuran-2-yl)-1,2,4-triazol-3-yl]-1-hydroxypropane-2-sulfonamide
CID 134552923
(1S,2S)-N-[4-(2,6-dimethoxyphenyl)-5-(5-methylfuran-2-yl)-1,2,4-triazol-3-yl]-1-hydroxy-1-(5-methyl-2-pyridinyl)propane-2-sulfonamide
CID 134552294
(1S,2S)-1-(5-cyano-2-pyridinyl)-N-[4-(2,6-dimethoxyphenyl)-5-(5-methylfuran-2-yl)-1,2,4-triazol-3-yl]-1-hydroxypropane-2-sulfonamide
CID 134552253
5-[3-[[(2S,3R)-3-(5-chloro-2-pyridinyl)butan-2-yl]sulfonylmethyl]-5-phenyl-1,2,4-triazol-4-yl]-4,6-dimethoxypyrimidine
CID 158917540
(2S,3R)-N-[4-(4,6-dimethoxypyrimidin-5-yl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]-3-(5-methoxypyrazin-2-yl)butane-2-sulfonamide
CID 122702610
(2S,3R)-N-[4-(4,6-dimethoxypyrimidin-5-yl)-5-(methoxymethyl)-1,2,4-triazol-3-yl]-3-(5-methylpyrazin-2-yl)butane-2-sulfonamide
CID 134533681
(2S,3R)-3-(5-chloropyrimidin-2-yl)-N-[4-(4,6-dimethoxypyrimidin-5-yl)-5-[(1S)-1-propan-2-yloxyethyl]-1,2,4-triazol-3-yl]butane-2-sulfonamide
CID 134536862
(1S,2R)-N-[4-(2,6-dimethoxyphenyl)-5-(5-methylfuran-2-yl)-1,2,4-triazol-3-yl]-1-hydroxy-1-(5-methoxypyrimidin-2-yl)propane-2-sulfonamide
CID 139472846
(1R,2S)-N-[4-(2,6-dimethoxyphenyl)-5-(5-methylfuran-2-yl)-1,2,4-triazol-3-yl]-1-hydroxy-1-(5-methoxypyrimidin-2-yl)propane-2-sulfonamide
CID 139472847

Frequently Asked Questions

What is the IUPAC name of (2S,3R)-3-(5-chloro-2-pyridinyl)-N-[4-(4,6-dimethoxypyrimidin-5-yl)-5-(5-methylfuran-2-yl)-1,2,4-triazol-3-yl]butane-2-sulfonamide?
The IUPAC name of (2S,3R)-3-(5-chloro-2-pyridinyl)-N-[4-(4,6-dimethoxypyrimidin-5-yl)-5-(5-methylfuran-2-yl)-1,2,4-triazol-3-yl]butane-2-sulfonamide (CID 134543858) is (2S,3R)-3-(5-chloro-2-pyridinyl)-N-[4-(4,6-dimethoxypyrimidin-5-yl)-5-(5-methylfuran-2-yl)-1,2,4-triazol-3-yl]butane-2-sulfonamide.
What is the SMILES notation for (2S,3R)-3-(5-chloro-2-pyridinyl)-N-[4-(4,6-dimethoxypyrimidin-5-yl)-5-(5-methylfuran-2-yl)-1,2,4-triazol-3-yl]butane-2-sulfonamide?
The canonical SMILES for (2S,3R)-3-(5-chloro-2-pyridinyl)-N-[4-(4,6-dimethoxypyrimidin-5-yl)-5-(5-methylfuran-2-yl)-1,2,4-triazol-3-yl]butane-2-sulfonamide is COc1ncnc(OC)c1-n1c(NS(=O)(=O)[C@@H](C)[C@H](C)c2ccc(Cl)cn2)nnc1-c1ccc(C)o1.
What is the InChIKey of (2S,3R)-3-(5-chloro-2-pyridinyl)-N-[4-(4,6-dimethoxypyrimidin-5-yl)-5-(5-methylfuran-2-yl)-1,2,4-triazol-3-yl]butane-2-sulfonamide?
The InChIKey is LIPPFJKHLCHIHD-KBPBESRZSA-N. The full InChI is InChI=1S/C22H24ClN7O5S/c1-12-6-9-17(35-12)19-27-28-22(30(19)18-20(33-4)25-11-26-21(18)34-5)29-36(31,32)14(3)13(2)16-8-7-15(23)10-24-16/h6-11,13-14H,1-5H3,(H,28,29)/t13-,14-/m0/s1.
What are the key properties of (2S,3R)-3-(5-chloro-2-pyridinyl)-N-[4-(4,6-dimethoxypyrimidin-5-yl)-5-(5-methylfuran-2-yl)-1,2,4-triazol-3-yl]butane-2-sulfonamide?
(2S,3R)-3-(5-chloro-2-pyridinyl)-N-[4-(4,6-dimethoxypyrimidin-5-yl)-5-(5-methylfuran-2-yl)-1,2,4-triazol-3-yl]butane-2-sulfonamide has a molecular weight of 534.00 g/mol, XLogP of 3.63, 9 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R)-3-(5-chloro-2-pyridinyl)-N-[4-(4,6-dimethoxypyrimidin-5-yl)-5-(5-methylfuran-2-yl)-1,2,4-triazol-3-yl]butane-2-sulfonamide is sourced from PubChem (CID 134543858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).