(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

C18H25ClN8O3S — CID 134541690

IUPAC(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
SMILESCCC(OC)n1c(NS(=O)(=O)[C@@H](C)[C@H](C)c2ncc(Cl)cn2)nnc1-c1ccn(C)n1
InChIInChI=1S/C18H25ClN8O3S/c1-6-15(30-5)27-17(14-7-8-26(4)24-14)22-23-18(27)25-31(28,29)12(3)11(2)16-20-9-13(19)10-21-16/h7-12,15H,6H2,1-5H3,(H,23,25)/t11-,12-,15?/m0/s1
InChIKeyYXUAFGWAXZEUGN-GYZKLXCISA-N
MW468.97 g/mol
LogP2.61
Rot. Bonds9

About (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

(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 (PubChem CID 134541690) has the molecular formula C18H25ClN8O3S and a molecular weight of 468.97 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID134541690
Molecular FormulaC18H25ClN8O3S
Molecular Weight468.97 g/mol
Exact Mass468.15
IUPAC Name(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
SMILESCCC(OC)n1c(NS(=O)(=O)[C@@H](C)[C@H](C)c2ncc(Cl)cn2)nnc1-c1ccn(C)n1
InChIInChI=1S/C18H25ClN8O3S/c1-6-15(30-5)27-17(14-7-8-26(4)24-14)22-23-18(27)25-31(28,29)12(3)11(2)16-20-9-13(19)10-21-16/h7-12,15H,6H2,1-5H3,(H,23,25)/t11-,12-,15?/m0/s1
InChIKeyYXUAFGWAXZEUGN-GYZKLXCISA-N
XLogP2.61
TPSA129.71 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.97
LogP ≤ 52.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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Related Compounds

(2S,3R)-3-(5-chloropyrimidin-2-yl)-N-[4-(1-methoxypropyl)-5-(5-methyl-3-pyridinyl)-1,2,4-triazol-3-yl]butane-2-sulfonamide
CID 134523396
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
5-chloro-2-[(2R,3S)-3-[[4-[(2S)-1-methoxypropan-2-yl]-5-(1-methylpyrazol-3-yl)-1,2,4-triazol-3-yl]methylsulfonyl]butan-2-yl]pyrimidine
CID 160800134
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
(2S,3R)-3-(5-chloropyrimidin-2-yl)-N-[4-[(2S)-1-methoxypropan-2-yl]-5-pyridin-3-yl-1,2,4-triazol-3-yl]butane-2-sulfonamide
CID 134522445
N-[4-[(2S)-butan-2-yl]-5-(6-methoxy-2-pyridinyl)-1,2,4-triazol-3-yl]-1-(5-chloropyrimidin-2-yl)-1-methoxypropane-2-sulfonamide
CID 153436306
(1R,2S)-1-(5-chloropyrimidin-2-yl)-1-methoxy-N-(4-propan-2-yl-5-pyridin-4-yl-1,2,4-triazol-3-yl)propane-2-sulfonamide
CID 134523109
(2S,3R)-3-(5-chloropyrimidin-2-yl)-N-[4-[(1S)-1-(3,5-dimethyl-1,2-oxazol-4-yl)ethyl]-5-(6-methoxy-2-pyridinyl)-1,2,4-triazol-3-yl]butane-2-sulfonamide
CID 134523270
(1R,2S)-1-(5-chloropyrimidin-2-yl)-1-methoxy-N-[4-[(2R)-1-methoxypropan-2-yl]-5-phenyl-1,2,4-triazol-3-yl]propane-2-sulfonamide
CID 134522850
(1R,2S)-1-(5-chloropyrimidin-2-yl)-1-methoxy-N-(4-propyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)propane-2-sulfonamide
CID 134523113
(1R,2S)-1-(5-chloropyrimidin-2-yl)-1-methoxy-N-(5-phenyl-4-propyl-1,2,4-triazol-3-yl)propane-2-sulfonamide
CID 134523409
N-[1-(5-chloropyrimidin-2-yl)propan-2-ylsulfanyl]-5-(1-methylpyrazol-3-yl)-4-propan-2-yl-1,2,4-triazol-3-amine
CID 155197560

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CCC(OC)n1c(NS(=O)(=O)[C@@H](C)[C@H](C)c2ncc(Cl)cn2)nnc1-c1ccn(C)n1.
What is the InChIKey of (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?
The InChIKey is YXUAFGWAXZEUGN-GYZKLXCISA-N. The full InChI is InChI=1S/C18H25ClN8O3S/c1-6-15(30-5)27-17(14-7-8-26(4)24-14)22-23-18(27)25-31(28,29)12(3)11(2)16-20-9-13(19)10-21-16/h7-12,15H,6H2,1-5H3,(H,23,25)/t11-,12-,15?/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 468.97 g/mol, XLogP of 2.61, 9 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 134541690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).