(3S)-7-chloro-N-[4-(2,6-dimethoxyphenyl)-5-(furan-2-yl)-1,2,4-triazol-3-yl]-3,4-dihydro-2H-pyrano[3,2-b]pyridine-3-sulfonamide

C22H20ClN5O6S — CID 134543728

IUPAC(3S)-7-chloro-N-[4-(2,6-dimethoxyphenyl)-5-(furan-2-yl)-1,2,4-triazol-3-yl]-3,4-dihydro-2H-pyrano[3,2-b]pyridine-3-sulfonamide
SMILESCOc1cccc(OC)c1-n1c(NS(=O)(=O)[C@@H]2COc3cc(Cl)cnc3C2)nnc1-c1ccco1
InChIInChI=1S/C22H20ClN5O6S/c1-31-16-5-3-6-17(32-2)20(16)28-21(18-7-4-8-33-18)25-26-22(28)27-35(29,30)14-10-15-19(34-12-14)9-13(23)11-24-15/h3-9,11,14H,10,12H2,1-2H3,(H,26,27)/t14-/m0/s1
InChIKeyHOQHYVYGVNWFBX-AWEZNQCLSA-N
MW517.95 g/mol
LogP3.34
Rot. Bonds7

About (3S)-7-chloro-N-[4-(2,6-dimethoxyphenyl)-5-(furan-2-yl)-1,2,4-triazol-3-yl]-3,4-dihydro-2H-pyrano[3,2-b]pyridine-3-sulfonamide

(3S)-7-chloro-N-[4-(2,6-dimethoxyphenyl)-5-(furan-2-yl)-1,2,4-triazol-3-yl]-3,4-dihydro-2H-pyrano[3,2-b]pyridine-3-sulfonamide (PubChem CID 134543728) has the molecular formula C22H20ClN5O6S and a molecular weight of 517.95 g/mol. Its IUPAC name is (3S)-7-chloro-N-[4-(2,6-dimethoxyphenyl)-5-(furan-2-yl)-1,2,4-triazol-3-yl]-3,4-dihydro-2H-pyrano[3,2-b]pyridine-3-sulfonamide.

Molecular Properties

Compound Name(3S)-7-chloro-N-[4-(2,6-dimethoxyphenyl)-5-(furan-2-yl)-1,2,4-triazol-3-yl]-3,4-dihydro-2H-pyrano[3,2-b]pyridine-3-sulfonamide
PubChem CID134543728
Molecular FormulaC22H20ClN5O6S
Molecular Weight517.95 g/mol
Exact Mass517.08
IUPAC Name(3S)-7-chloro-N-[4-(2,6-dimethoxyphenyl)-5-(furan-2-yl)-1,2,4-triazol-3-yl]-3,4-dihydro-2H-pyrano[3,2-b]pyridine-3-sulfonamide
SMILESCOc1cccc(OC)c1-n1c(NS(=O)(=O)[C@@H]2COc3cc(Cl)cnc3C2)nnc1-c1ccco1
InChIInChI=1S/C22H20ClN5O6S/c1-31-16-5-3-6-17(32-2)20(16)28-21(18-7-4-8-33-18)25-26-22(28)27-35(29,30)14-10-15-19(34-12-14)9-13(23)11-24-15/h3-9,11,14H,10,12H2,1-2H3,(H,26,27)/t14-/m0/s1
InChIKeyHOQHYVYGVNWFBX-AWEZNQCLSA-N
XLogP3.34
TPSA130.60 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500517.95
LogP ≤ 53.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Analyze (3S)-7-chloro-N-[4-(2,6-dimethoxyphenyl)-5-(furan-2-yl)-1,2,4-triazol-3-yl]-3,4-dihydro-2H-pyrano[3,2-b]pyridine-3-sulfonamide with MolForge

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Related Compounds

(2S)-N-[4-(2,6-dimethoxyphenyl)-5-(furan-2-yl)-1,2,4-triazol-3-yl]-2-(5-methylpyrimidin-2-yl)propane-1-sulfonamide
CID 134543298
(3R,5S)-N-[4-(2,6-dimethoxyphenyl)-5-(furan-2-yl)-1,2,4-triazol-3-yl]-5-(4-fluorophenyl)piperidine-3-sulfonamide
CID 134543119
N-[2-(3-bromo-5-chloro-2-pyridinyl)ethylsulfanyl]-4-(2,6-dimethoxyphenyl)-5-(furan-2-yl)-1,2,4-triazol-3-amine
CID 134552756
(2S)-N-[4-(2,6-dimethoxyphenyl)-5-(furan-2-yl)-1,2,4-triazol-3-yl]-1-(3-methoxypyrazin-2-yl)propane-2-sulfonamide
CID 134542465
1-[5-chloro-2-[2-[[4-(2,6-dimethoxyphenyl)-5-(furan-2-yl)-1,2,4-triazol-3-yl]amino]sulfanylethyl]-3-pyridinyl]azetidin-2-one
CID 134552265
(2R)-1-(5-bromo-2-pyridinyl)-N-[4-(2,6-dimethoxyphenyl)-5-(furan-2-yl)-1,2,4-triazol-3-yl]propane-2-sulfonamide
CID 134543187
(E)-2-(5-chloropyrimidin-2-yl)-N-[4-(2,6-dimethoxyphenyl)-5-(furan-2-yl)-1,2,4-triazol-3-yl]-N-(2-trimethylsilylethyl)ethenesulfonamide
CID 142359403
N-[2-[5-chloro-3-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)-2-pyridinyl]ethylsulfanyl]-4-(2,6-dimethoxyphenyl)-5-(furan-2-yl)-1,2,4-triazol-3-amine
CID 134553077
3-bromo-5-chloro-2-[(2R)-2-[[4-(2,6-dimethoxyphenyl)-5-(furan-2-yl)-1,2,4-triazol-3-yl]methylsulfonyl]propyl]pyridine;3-bromo-5-chloro-2-[(2S)-2-[[4-(2,6-dimethoxyphenyl)-5-(furan-2-yl)-1,2,4-triazol-3-yl]methylsulfonyl]propyl]pyridine
CID 157290107
(2R)-N-[4-(2,6-dimethoxyphenyl)-5-(furan-2-yl)-1,2,4-triazol-3-yl]-1-[5-fluoro-3-[(4R)-4-hydroxy-2-oxopyrrolidin-1-yl]-2-pyridinyl]propane-2-sulfonamide
CID 134543055
5-chloro-2-[2-[[4-(2,6-dimethoxyphenyl)-5-(furan-2-yl)-1,2,4-triazol-3-yl]methylsulfonyl]ethyl]-3-(2-pyrrolidin-1-ylethyl)pyridine
CID 158634474
1-[4-[5-chloro-2-[2-[[4-(2,6-dimethoxyphenyl)-5-(furan-2-yl)-1,2,4-triazol-3-yl]amino]sulfanylethyl]-3-pyridinyl]-3,6-dihydro-2H-pyridin-1-yl]ethanone
CID 134552951

Frequently Asked Questions

What is the IUPAC name of (3S)-7-chloro-N-[4-(2,6-dimethoxyphenyl)-5-(furan-2-yl)-1,2,4-triazol-3-yl]-3,4-dihydro-2H-pyrano[3,2-b]pyridine-3-sulfonamide?
The IUPAC name of (3S)-7-chloro-N-[4-(2,6-dimethoxyphenyl)-5-(furan-2-yl)-1,2,4-triazol-3-yl]-3,4-dihydro-2H-pyrano[3,2-b]pyridine-3-sulfonamide (CID 134543728) is (3S)-7-chloro-N-[4-(2,6-dimethoxyphenyl)-5-(furan-2-yl)-1,2,4-triazol-3-yl]-3,4-dihydro-2H-pyrano[3,2-b]pyridine-3-sulfonamide.
What is the SMILES notation for (3S)-7-chloro-N-[4-(2,6-dimethoxyphenyl)-5-(furan-2-yl)-1,2,4-triazol-3-yl]-3,4-dihydro-2H-pyrano[3,2-b]pyridine-3-sulfonamide?
The canonical SMILES for (3S)-7-chloro-N-[4-(2,6-dimethoxyphenyl)-5-(furan-2-yl)-1,2,4-triazol-3-yl]-3,4-dihydro-2H-pyrano[3,2-b]pyridine-3-sulfonamide is COc1cccc(OC)c1-n1c(NS(=O)(=O)[C@@H]2COc3cc(Cl)cnc3C2)nnc1-c1ccco1.
What is the InChIKey of (3S)-7-chloro-N-[4-(2,6-dimethoxyphenyl)-5-(furan-2-yl)-1,2,4-triazol-3-yl]-3,4-dihydro-2H-pyrano[3,2-b]pyridine-3-sulfonamide?
The InChIKey is HOQHYVYGVNWFBX-AWEZNQCLSA-N. The full InChI is InChI=1S/C22H20ClN5O6S/c1-31-16-5-3-6-17(32-2)20(16)28-21(18-7-4-8-33-18)25-26-22(28)27-35(29,30)14-10-15-19(34-12-14)9-13(23)11-24-15/h3-9,11,14H,10,12H2,1-2H3,(H,26,27)/t14-/m0/s1.
What are the key properties of (3S)-7-chloro-N-[4-(2,6-dimethoxyphenyl)-5-(furan-2-yl)-1,2,4-triazol-3-yl]-3,4-dihydro-2H-pyrano[3,2-b]pyridine-3-sulfonamide?
(3S)-7-chloro-N-[4-(2,6-dimethoxyphenyl)-5-(furan-2-yl)-1,2,4-triazol-3-yl]-3,4-dihydro-2H-pyrano[3,2-b]pyridine-3-sulfonamide has a molecular weight of 517.95 g/mol, XLogP of 3.34, 7 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-7-chloro-N-[4-(2,6-dimethoxyphenyl)-5-(furan-2-yl)-1,2,4-triazol-3-yl]-3,4-dihydro-2H-pyrano[3,2-b]pyridine-3-sulfonamide is sourced from PubChem (CID 134543728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).