3-(5-chloropyrimidin-2-yl)-N-[4-[(2S)-1-methoxypropan-2-yl]-5-(5-methylfuran-2-yl)-1,2,4-triazol-3-yl]butane-2-sulfinamide

C19H25ClN6O3S — CID 155417652

IUPAC3-(5-chloropyrimidin-2-yl)-N-[4-[(2S)-1-methoxypropan-2-yl]-5-(5-methylfuran-2-yl)-1,2,4-triazol-3-yl]butane-2-sulfinamide
SMILESCOC[C@H](C)n1c(NS(=O)C(C)C(C)c2ncc(Cl)cn2)nnc1-c1ccc(C)o1
InChIInChI=1S/C19H25ClN6O3S/c1-11(10-28-5)26-18(16-7-6-12(2)29-16)23-24-19(26)25-30(27)14(4)13(3)17-21-8-15(20)9-22-17/h6-9,11,13-14H,10H2,1-5H3,(H,24,25)/t11-,13?,14?,30?/m0/s1
InChIKeyNEQLDSOJSFUWDM-VFPIJHLOSA-N
MW452.97 g/mol
LogP3.77
Rot. Bonds9

About 3-(5-chloropyrimidin-2-yl)-N-[4-[(2S)-1-methoxypropan-2-yl]-5-(5-methylfuran-2-yl)-1,2,4-triazol-3-yl]butane-2-sulfinamide

3-(5-chloropyrimidin-2-yl)-N-[4-[(2S)-1-methoxypropan-2-yl]-5-(5-methylfuran-2-yl)-1,2,4-triazol-3-yl]butane-2-sulfinamide (PubChem CID 155417652) has the molecular formula C19H25ClN6O3S and a molecular weight of 452.97 g/mol. Its IUPAC name is 3-(5-chloropyrimidin-2-yl)-N-[4-[(2S)-1-methoxypropan-2-yl]-5-(5-methylfuran-2-yl)-1,2,4-triazol-3-yl]butane-2-sulfinamide.

Molecular Properties

Compound Name3-(5-chloropyrimidin-2-yl)-N-[4-[(2S)-1-methoxypropan-2-yl]-5-(5-methylfuran-2-yl)-1,2,4-triazol-3-yl]butane-2-sulfinamide
PubChem CID155417652
Molecular FormulaC19H25ClN6O3S
Molecular Weight452.97 g/mol
Exact Mass452.14
IUPAC Name3-(5-chloropyrimidin-2-yl)-N-[4-[(2S)-1-methoxypropan-2-yl]-5-(5-methylfuran-2-yl)-1,2,4-triazol-3-yl]butane-2-sulfinamide
SMILESCOC[C@H](C)n1c(NS(=O)C(C)C(C)c2ncc(Cl)cn2)nnc1-c1ccc(C)o1
InChIInChI=1S/C19H25ClN6O3S/c1-11(10-28-5)26-18(16-7-6-12(2)29-16)23-24-19(26)25-30(27)14(4)13(3)17-21-8-15(20)9-22-17/h6-9,11,13-14H,10H2,1-5H3,(H,24,25)/t11-,13?,14?,30?/m0/s1
InChIKeyNEQLDSOJSFUWDM-VFPIJHLOSA-N
XLogP3.77
TPSA107.96 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.97
LogP ≤ 53.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

(1R,2S)-N-[4-(2,6-dimethoxyphenyl)-5-(5-methylfuran-2-yl)-1,2,4-triazol-3-yl]-1-(2-methoxyethoxy)-1-(5-methylpyrimidin-2-yl)propane-2-sulfinamide
CID 155417590
(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
(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
3-(5-chloro-2-pyridinyl)-N-[4-(1,3-dimethoxypropan-2-yl)-5-(5-methyloxolan-2-yl)-1,2,4-triazol-3-yl]butane-2-sulfinamide
CID 155052296
(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
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-(5-methyl-3-pyridinyl)-1,2,4-triazol-3-yl]-1-methoxypropane-2-sulfinamide
CID 145191512
(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
N-[4-(2,6-dimethoxyphenyl)-5-(oxolan-3-yl)-1,2,4-triazol-3-yl]-3-(5-methylpyrimidin-2-yl)butane-2-sulfinamide;ethane
CID 145397030
(1S,2S)-1-(5-chloropyrimidin-2-yl)-N-[4-[(2R)-1-methoxypropan-2-yl]-5-(6-methoxy-2-pyridinyl)-1,2,4-triazol-3-yl]-1-propoxypropane-2-sulfonamide
CID 134522712
1-(5-chloropyrimidin-2-yl)-1-methoxy-N-[5-(6-methoxy-2-pyridinyl)-4-(2-pyridin-2-ylethyl)-1,2,4-triazol-3-yl]propane-2-sulfinamide
CID 155418710
(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

Frequently Asked Questions

What is the IUPAC name of 3-(5-chloropyrimidin-2-yl)-N-[4-[(2S)-1-methoxypropan-2-yl]-5-(5-methylfuran-2-yl)-1,2,4-triazol-3-yl]butane-2-sulfinamide?
The IUPAC name of 3-(5-chloropyrimidin-2-yl)-N-[4-[(2S)-1-methoxypropan-2-yl]-5-(5-methylfuran-2-yl)-1,2,4-triazol-3-yl]butane-2-sulfinamide (CID 155417652) is 3-(5-chloropyrimidin-2-yl)-N-[4-[(2S)-1-methoxypropan-2-yl]-5-(5-methylfuran-2-yl)-1,2,4-triazol-3-yl]butane-2-sulfinamide.
What is the SMILES notation for 3-(5-chloropyrimidin-2-yl)-N-[4-[(2S)-1-methoxypropan-2-yl]-5-(5-methylfuran-2-yl)-1,2,4-triazol-3-yl]butane-2-sulfinamide?
The canonical SMILES for 3-(5-chloropyrimidin-2-yl)-N-[4-[(2S)-1-methoxypropan-2-yl]-5-(5-methylfuran-2-yl)-1,2,4-triazol-3-yl]butane-2-sulfinamide is COC[C@H](C)n1c(NS(=O)C(C)C(C)c2ncc(Cl)cn2)nnc1-c1ccc(C)o1.
What is the InChIKey of 3-(5-chloropyrimidin-2-yl)-N-[4-[(2S)-1-methoxypropan-2-yl]-5-(5-methylfuran-2-yl)-1,2,4-triazol-3-yl]butane-2-sulfinamide?
The InChIKey is NEQLDSOJSFUWDM-VFPIJHLOSA-N. The full InChI is InChI=1S/C19H25ClN6O3S/c1-11(10-28-5)26-18(16-7-6-12(2)29-16)23-24-19(26)25-30(27)14(4)13(3)17-21-8-15(20)9-22-17/h6-9,11,13-14H,10H2,1-5H3,(H,24,25)/t11-,13?,14?,30?/m0/s1.
What are the key properties of 3-(5-chloropyrimidin-2-yl)-N-[4-[(2S)-1-methoxypropan-2-yl]-5-(5-methylfuran-2-yl)-1,2,4-triazol-3-yl]butane-2-sulfinamide?
3-(5-chloropyrimidin-2-yl)-N-[4-[(2S)-1-methoxypropan-2-yl]-5-(5-methylfuran-2-yl)-1,2,4-triazol-3-yl]butane-2-sulfinamide has a molecular weight of 452.97 g/mol, XLogP of 3.77, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-chloropyrimidin-2-yl)-N-[4-[(2S)-1-methoxypropan-2-yl]-5-(5-methylfuran-2-yl)-1,2,4-triazol-3-yl]butane-2-sulfinamide is sourced from PubChem (CID 155417652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).