(1R,2S)-1-(5-chloropyrimidin-2-yl)-N-[5-cyclobutyl-4-(2-methoxyethyl)-1,2,4-triazol-3-yl]-1-methoxypropane-2-sulfonamide

C17H25ClN6O4S — CID 134532330

IUPAC(1R,2S)-1-(5-chloropyrimidin-2-yl)-N-[5-cyclobutyl-4-(2-methoxyethyl)-1,2,4-triazol-3-yl]-1-methoxypropane-2-sulfonamide
SMILESCOCCn1c(NS(=O)(=O)[C@@H](C)[C@H](OC)c2ncc(Cl)cn2)nnc1C1CCC1
InChIInChI=1S/C17H25ClN6O4S/c1-11(14(28-3)15-19-9-13(18)10-20-15)29(25,26)23-17-22-21-16(12-5-4-6-12)24(17)7-8-27-2/h9-12,14H,4-8H2,1-3H3,(H,22,23)/t11-,14-/m0/s1
InChIKeyKDWFCEZKWVRDAG-FZMZJTMJSA-N
MW444.95 g/mol
LogP2.15
Rot. Bonds10

About (1R,2S)-1-(5-chloropyrimidin-2-yl)-N-[5-cyclobutyl-4-(2-methoxyethyl)-1,2,4-triazol-3-yl]-1-methoxypropane-2-sulfonamide

(1R,2S)-1-(5-chloropyrimidin-2-yl)-N-[5-cyclobutyl-4-(2-methoxyethyl)-1,2,4-triazol-3-yl]-1-methoxypropane-2-sulfonamide (PubChem CID 134532330) has the molecular formula C17H25ClN6O4S and a molecular weight of 444.95 g/mol. Its IUPAC name is (1R,2S)-1-(5-chloropyrimidin-2-yl)-N-[5-cyclobutyl-4-(2-methoxyethyl)-1,2,4-triazol-3-yl]-1-methoxypropane-2-sulfonamide.

Molecular Properties

Compound Name(1R,2S)-1-(5-chloropyrimidin-2-yl)-N-[5-cyclobutyl-4-(2-methoxyethyl)-1,2,4-triazol-3-yl]-1-methoxypropane-2-sulfonamide
PubChem CID134532330
Molecular FormulaC17H25ClN6O4S
Molecular Weight444.95 g/mol
Exact Mass444.13
IUPAC Name(1R,2S)-1-(5-chloropyrimidin-2-yl)-N-[5-cyclobutyl-4-(2-methoxyethyl)-1,2,4-triazol-3-yl]-1-methoxypropane-2-sulfonamide
SMILESCOCCn1c(NS(=O)(=O)[C@@H](C)[C@H](OC)c2ncc(Cl)cn2)nnc1C1CCC1
InChIInChI=1S/C17H25ClN6O4S/c1-11(14(28-3)15-19-9-13(18)10-20-15)29(25,26)23-17-22-21-16(12-5-4-6-12)24(17)7-8-27-2/h9-12,14H,4-8H2,1-3H3,(H,22,23)/t11-,14-/m0/s1
InChIKeyKDWFCEZKWVRDAG-FZMZJTMJSA-N
XLogP2.15
TPSA121.12 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.95
LogP ≤ 52.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze (1R,2S)-1-(5-chloropyrimidin-2-yl)-N-[5-cyclobutyl-4-(2-methoxyethyl)-1,2,4-triazol-3-yl]-1-methoxypropane-2-sulfonamide with MolForge

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Related Compounds

(1R,2S)-1-(5-chloropyrimidin-2-yl)-N-[5-cyclopentyl-4-(2,6-dimethoxyphenyl)-1,2,4-triazol-3-yl]-1-methoxypropane-2-sulfonamide
CID 134532252
1-(5-chloropyrimidin-2-yl)-N-[5-cyclopentyl-4-(2,6-dimethoxyphenyl)-1,2,4-triazol-3-yl]-1-methoxypropane-2-sulfonamide
CID 139509009
(1R,2S)-1-(5-chloropyrimidin-2-yl)-N-[5-cyclohexyl-4-(4,6-dimethoxypyrimidin-5-yl)-1,2,4-triazol-3-yl]-1-methoxypropane-2-sulfonamide
CID 134532302
1-(5-chloropyrimidin-2-yl)-N-[5-cyclohexyl-4-(4,6-dimethoxypyrimidin-5-yl)-1,2,4-triazol-3-yl]-1-methoxypropane-2-sulfonamide
CID 139509266
1-(5-chloropyrimidin-2-yl)-N-[5-cyclopropyl-4-(4,6-dimethoxypyrimidin-5-yl)-1,2,4-triazol-3-yl]-1-methoxypropane-2-sulfonamide
CID 139509058
(1R,2S)-1-(5-chloropyrimidin-2-yl)-N-[4-(1,3-dimethoxypropyl)-5-(methoxymethyl)-1,2,4-triazol-3-yl]-1-methoxypropane-2-sulfonamide
CID 139507908
(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
(1R,2S)-1-(5-chloropyrimidin-2-yl)-N-[5-(cyclobutylmethyl)-4-(4,6-dimethoxypyrimidin-5-yl)-1,2,4-triazol-3-yl]-1-methoxypropane-2-sulfonamide
CID 134536754
(1R,2S)-1-(5-chloropyrimidin-2-yl)-N-[4-cyclobutyl-5-(5-methyl-3-pyridinyl)-1,2,4-triazol-3-yl]-1-methoxypropane-2-sulfonamide
CID 134535213
1-(5-chloropyrimidin-2-yl)-1-methoxy-N-[5-(6-methoxy-2-pyridinyl)-4-[[(2S,6S)-6-methyloxan-2-yl]methyl]-1,2,4-triazol-3-yl]propane-2-sulfonamide
CID 134522628
(1R,2S)-1-(5-chloropyrimidin-2-yl)-1-methoxy-N-[5-(6-methoxy-2-pyridinyl)-4-[[(2R,6R)-6-methyloxan-2-yl]methyl]-1,2,4-triazol-3-yl]propane-2-sulfonamide
CID 134523869

Frequently Asked Questions

What is the IUPAC name of (1R,2S)-1-(5-chloropyrimidin-2-yl)-N-[5-cyclobutyl-4-(2-methoxyethyl)-1,2,4-triazol-3-yl]-1-methoxypropane-2-sulfonamide?
The IUPAC name of (1R,2S)-1-(5-chloropyrimidin-2-yl)-N-[5-cyclobutyl-4-(2-methoxyethyl)-1,2,4-triazol-3-yl]-1-methoxypropane-2-sulfonamide (CID 134532330) is (1R,2S)-1-(5-chloropyrimidin-2-yl)-N-[5-cyclobutyl-4-(2-methoxyethyl)-1,2,4-triazol-3-yl]-1-methoxypropane-2-sulfonamide.
What is the SMILES notation for (1R,2S)-1-(5-chloropyrimidin-2-yl)-N-[5-cyclobutyl-4-(2-methoxyethyl)-1,2,4-triazol-3-yl]-1-methoxypropane-2-sulfonamide?
The canonical SMILES for (1R,2S)-1-(5-chloropyrimidin-2-yl)-N-[5-cyclobutyl-4-(2-methoxyethyl)-1,2,4-triazol-3-yl]-1-methoxypropane-2-sulfonamide is COCCn1c(NS(=O)(=O)[C@@H](C)[C@H](OC)c2ncc(Cl)cn2)nnc1C1CCC1.
What is the InChIKey of (1R,2S)-1-(5-chloropyrimidin-2-yl)-N-[5-cyclobutyl-4-(2-methoxyethyl)-1,2,4-triazol-3-yl]-1-methoxypropane-2-sulfonamide?
The InChIKey is KDWFCEZKWVRDAG-FZMZJTMJSA-N. The full InChI is InChI=1S/C17H25ClN6O4S/c1-11(14(28-3)15-19-9-13(18)10-20-15)29(25,26)23-17-22-21-16(12-5-4-6-12)24(17)7-8-27-2/h9-12,14H,4-8H2,1-3H3,(H,22,23)/t11-,14-/m0/s1.
What are the key properties of (1R,2S)-1-(5-chloropyrimidin-2-yl)-N-[5-cyclobutyl-4-(2-methoxyethyl)-1,2,4-triazol-3-yl]-1-methoxypropane-2-sulfonamide?
(1R,2S)-1-(5-chloropyrimidin-2-yl)-N-[5-cyclobutyl-4-(2-methoxyethyl)-1,2,4-triazol-3-yl]-1-methoxypropane-2-sulfonamide has a molecular weight of 444.95 g/mol, XLogP of 2.15, 10 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S)-1-(5-chloropyrimidin-2-yl)-N-[5-cyclobutyl-4-(2-methoxyethyl)-1,2,4-triazol-3-yl]-1-methoxypropane-2-sulfonamide is sourced from PubChem (CID 134532330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).