(2S)-3-(5-bromopyrimidin-2-yl)-N-[4-(2,6-dimethoxyphenyl)-1,2,4-triazol-3-yl]-3-fluorobutane-2-sulfonamide

C18H20BrFN6O4S — CID 175344357

IUPAC(2S)-3-(5-bromopyrimidin-2-yl)-N-[4-(2,6-dimethoxyphenyl)-1,2,4-triazol-3-yl]-3-fluorobutane-2-sulfonamide
SMILESCOc1cccc(OC)c1-n1cnnc1NS(=O)(=O)[C@@H](C)C(C)(F)c1ncc(Br)cn1
InChIInChI=1S/C18H20BrFN6O4S/c1-11(18(2,20)16-21-8-12(19)9-22-16)31(27,28)25-17-24-23-10-26(17)15-13(29-3)6-5-7-14(15)30-4/h5-11H,1-4H3,(H,24,25)/t11-,18?/m0/s1
InChIKeyKSORKKZIOXMBKI-FAQQKDIKSA-N
MW515.37 g/mol
LogP2.85
Rot. Bonds8

About (2S)-3-(5-bromopyrimidin-2-yl)-N-[4-(2,6-dimethoxyphenyl)-1,2,4-triazol-3-yl]-3-fluorobutane-2-sulfonamide

(2S)-3-(5-bromopyrimidin-2-yl)-N-[4-(2,6-dimethoxyphenyl)-1,2,4-triazol-3-yl]-3-fluorobutane-2-sulfonamide (PubChem CID 175344357) has the molecular formula C18H20BrFN6O4S and a molecular weight of 515.37 g/mol. Its IUPAC name is (2S)-3-(5-bromopyrimidin-2-yl)-N-[4-(2,6-dimethoxyphenyl)-1,2,4-triazol-3-yl]-3-fluorobutane-2-sulfonamide.

Molecular Properties

Compound Name(2S)-3-(5-bromopyrimidin-2-yl)-N-[4-(2,6-dimethoxyphenyl)-1,2,4-triazol-3-yl]-3-fluorobutane-2-sulfonamide
PubChem CID175344357
Molecular FormulaC18H20BrFN6O4S
Molecular Weight515.37 g/mol
Exact Mass514.04
IUPAC Name(2S)-3-(5-bromopyrimidin-2-yl)-N-[4-(2,6-dimethoxyphenyl)-1,2,4-triazol-3-yl]-3-fluorobutane-2-sulfonamide
SMILESCOc1cccc(OC)c1-n1cnnc1NS(=O)(=O)[C@@H](C)C(C)(F)c1ncc(Br)cn1
InChIInChI=1S/C18H20BrFN6O4S/c1-11(18(2,20)16-21-8-12(19)9-22-16)31(27,28)25-17-24-23-10-26(17)15-13(29-3)6-5-7-14(15)30-4/h5-11H,1-4H3,(H,24,25)/t11-,18?/m0/s1
InChIKeyKSORKKZIOXMBKI-FAQQKDIKSA-N
XLogP2.85
TPSA121.12 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500515.37
LogP ≤ 52.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Related Compounds

(2R)-3-(5-cyanopyrimidin-2-yl)-N-[4-(2,6-dimethoxyphenyl)-5-(5-methylfuran-2-yl)-1,2,4-triazol-3-yl]-3-fluorobutane-2-sulfonamide
CID 134542395
(2R)-2-(5-bromopyrimidin-2-yl)-N-[4-(2,6-dimethoxyphenyl)-5-(5-methylfuran-2-yl)-1,2,4-triazol-3-yl]-2-fluoropropane-1-sulfonamide
CID 134543912
2-(5-bromopyrimidin-2-yl)-N-[4-(2,6-dimethoxyphenyl)-5-(5-methylfuran-2-yl)-1,2,4-triazol-3-yl]-2-fluoropropane-1-sulfonamide
CID 134543913
(2S,3R)-N-[4-(2,6-dimethoxyphenyl)-5-(5-methylfuran-2-yl)-1,2,4-triazol-3-yl]-3-(5-fluoropyrimidin-2-yl)-3-hydroxybutane-2-sulfonamide
CID 134542882
(2R,3S)-N-[4-(2,6-dimethoxyphenyl)-5-(5-methylfuran-2-yl)-1,2,4-triazol-3-yl]-3-(5-fluoropyrimidin-2-yl)-3-hydroxybutane-2-sulfonamide
CID 134543815
(2R,3R)-N-[4-(2,6-dimethoxyphenyl)-5-(5-methylfuran-2-yl)-1,2,4-triazol-3-yl]-3-hydroxy-3-(5-methylpyrimidin-2-yl)butane-2-sulfonamide
CID 134552926
2-[(2S,3R)-3-[[4-(2,6-dimethoxyphenyl)-5-(5-methylfuran-2-yl)-1,2,4-triazol-3-yl]methylsulfonyl]-2-fluorobutan-2-yl]pyrimidine-5-carbonitrile;2-[(2R,3R)-3-[[4-(2,6-dimethoxyphenyl)-5-(5-methylfuran-2-yl)-1,2,4-triazol-3-yl]methylsulfonyl]-2-fluorobutan-2-yl]pyrimidine-5-carbonitrile;2-[(2S,3S)-3-[[4-(2,6-dimethoxyphenyl)-5-(5-methylfuran-2-yl)-1,2,4-triazol-3-yl]methylsulfonyl]-2-fluorobutan-2-yl]pyrimidine-5-carbonitrile;2-[(2R,3S)-3-[[4-(2,6-dimethoxyphenyl)-5-(5-methylfuran-2-yl)-1,2,4-triazol-3-yl]methylsulfonyl]-2-fluorobutan-2-yl]pyrimidine-5-carbonitrile
CID 158303797
N-[4-(2,6-dimethoxyphenyl)-1,2,4-triazol-3-yl]-1-phenylethanesulfinamide
CID 145396956
(1S,2S)-1-(5-bromo-3-fluoro-2-pyridinyl)-N-[4-(2,6-dimethoxyphenyl)-5-(5-methylfuran-2-yl)-1,2,4-triazol-3-yl]-1-hydroxypropane-2-sulfonamide
CID 134552298
(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
2-[(2S,3R)-3-[[4-(2,6-dimethoxyphenyl)-5-(5-methyl-3-pyridinyl)-1,2,4-triazol-3-yl]methylsulfonyl]-2-fluorobutan-2-yl]pyrimidine-5-carbonitrile
CID 160830930
N-[4-(2,6-dimethoxyphenyl)-5-(1,3-oxazol-4-yl)-1,2,4-triazol-3-yl]-1-(5-fluoropyrimidin-2-yl)propane-2-sulfonamide
CID 134541987

Frequently Asked Questions

What is the IUPAC name of (2S)-3-(5-bromopyrimidin-2-yl)-N-[4-(2,6-dimethoxyphenyl)-1,2,4-triazol-3-yl]-3-fluorobutane-2-sulfonamide?
The IUPAC name of (2S)-3-(5-bromopyrimidin-2-yl)-N-[4-(2,6-dimethoxyphenyl)-1,2,4-triazol-3-yl]-3-fluorobutane-2-sulfonamide (CID 175344357) is (2S)-3-(5-bromopyrimidin-2-yl)-N-[4-(2,6-dimethoxyphenyl)-1,2,4-triazol-3-yl]-3-fluorobutane-2-sulfonamide.
What is the SMILES notation for (2S)-3-(5-bromopyrimidin-2-yl)-N-[4-(2,6-dimethoxyphenyl)-1,2,4-triazol-3-yl]-3-fluorobutane-2-sulfonamide?
The canonical SMILES for (2S)-3-(5-bromopyrimidin-2-yl)-N-[4-(2,6-dimethoxyphenyl)-1,2,4-triazol-3-yl]-3-fluorobutane-2-sulfonamide is COc1cccc(OC)c1-n1cnnc1NS(=O)(=O)[C@@H](C)C(C)(F)c1ncc(Br)cn1.
What is the InChIKey of (2S)-3-(5-bromopyrimidin-2-yl)-N-[4-(2,6-dimethoxyphenyl)-1,2,4-triazol-3-yl]-3-fluorobutane-2-sulfonamide?
The InChIKey is KSORKKZIOXMBKI-FAQQKDIKSA-N. The full InChI is InChI=1S/C18H20BrFN6O4S/c1-11(18(2,20)16-21-8-12(19)9-22-16)31(27,28)25-17-24-23-10-26(17)15-13(29-3)6-5-7-14(15)30-4/h5-11H,1-4H3,(H,24,25)/t11-,18?/m0/s1.
What are the key properties of (2S)-3-(5-bromopyrimidin-2-yl)-N-[4-(2,6-dimethoxyphenyl)-1,2,4-triazol-3-yl]-3-fluorobutane-2-sulfonamide?
(2S)-3-(5-bromopyrimidin-2-yl)-N-[4-(2,6-dimethoxyphenyl)-1,2,4-triazol-3-yl]-3-fluorobutane-2-sulfonamide has a molecular weight of 515.37 g/mol, XLogP of 2.85, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-(5-bromopyrimidin-2-yl)-N-[4-(2,6-dimethoxyphenyl)-1,2,4-triazol-3-yl]-3-fluorobutane-2-sulfonamide is sourced from PubChem (CID 175344357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).