(1R,2S)-1-(5-chloropyrimidin-2-yl)-1-methoxy-N-[5-(1-methyl-4,5,6,7-tetrahydroindazol-3-yl)-4-propan-2-yl-1,2,4-triazol-3-yl]propane-2-sulfonamide

C21H29ClN8O3S — CID 134542903

IUPAC(1R,2S)-1-(5-chloropyrimidin-2-yl)-1-methoxy-N-[5-(1-methyl-4,5,6,7-tetrahydroindazol-3-yl)-4-propan-2-yl-1,2,4-triazol-3-yl]propane-2-sulfonamide
SMILESCO[C@H](c1ncc(Cl)cn1)[C@H](C)S(=O)(=O)Nc1nnc(-c2nn(C)c3c2CCCC3)n1C(C)C
InChIInChI=1S/C21H29ClN8O3S/c1-12(2)30-20(17-15-8-6-7-9-16(15)29(4)27-17)25-26-21(30)28-34(31,32)13(3)18(33-5)19-23-10-14(22)11-24-19/h10-13,18H,6-9H2,1-5H3,(H,26,28)/t13-,18-/m0/s1
InChIKeyOJTHOYDACYXTEU-UGSOOPFHSA-N
MW509.04 g/mol
LogP3.10
Rot. Bonds8

About (1R,2S)-1-(5-chloropyrimidin-2-yl)-1-methoxy-N-[5-(1-methyl-4,5,6,7-tetrahydroindazol-3-yl)-4-propan-2-yl-1,2,4-triazol-3-yl]propane-2-sulfonamide

(1R,2S)-1-(5-chloropyrimidin-2-yl)-1-methoxy-N-[5-(1-methyl-4,5,6,7-tetrahydroindazol-3-yl)-4-propan-2-yl-1,2,4-triazol-3-yl]propane-2-sulfonamide (PubChem CID 134542903) has the molecular formula C21H29ClN8O3S and a molecular weight of 509.04 g/mol. Its IUPAC name is (1R,2S)-1-(5-chloropyrimidin-2-yl)-1-methoxy-N-[5-(1-methyl-4,5,6,7-tetrahydroindazol-3-yl)-4-propan-2-yl-1,2,4-triazol-3-yl]propane-2-sulfonamide.

Molecular Properties

Compound Name(1R,2S)-1-(5-chloropyrimidin-2-yl)-1-methoxy-N-[5-(1-methyl-4,5,6,7-tetrahydroindazol-3-yl)-4-propan-2-yl-1,2,4-triazol-3-yl]propane-2-sulfonamide
PubChem CID134542903
Molecular FormulaC21H29ClN8O3S
Molecular Weight509.04 g/mol
Exact Mass508.18
IUPAC Name(1R,2S)-1-(5-chloropyrimidin-2-yl)-1-methoxy-N-[5-(1-methyl-4,5,6,7-tetrahydroindazol-3-yl)-4-propan-2-yl-1,2,4-triazol-3-yl]propane-2-sulfonamide
SMILESCO[C@H](c1ncc(Cl)cn1)[C@H](C)S(=O)(=O)Nc1nnc(-c2nn(C)c3c2CCCC3)n1C(C)C
InChIInChI=1S/C21H29ClN8O3S/c1-12(2)30-20(17-15-8-6-7-9-16(15)29(4)27-17)25-26-21(30)28-34(31,32)13(3)18(33-5)19-23-10-14(22)11-24-19/h10-13,18H,6-9H2,1-5H3,(H,26,28)/t13-,18-/m0/s1
InChIKeyOJTHOYDACYXTEU-UGSOOPFHSA-N
XLogP3.10
TPSA129.71 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500509.04
LogP ≤ 53.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of (1R,2S)-1-(5-chloropyrimidin-2-yl)-1-methoxy-N-[5-(1-methyl-4,5,6,7-tetrahydroindazol-3-yl)-4-propan-2-yl-1,2,4-triazol-3-yl]propane-2-sulfonamide?
The IUPAC name of (1R,2S)-1-(5-chloropyrimidin-2-yl)-1-methoxy-N-[5-(1-methyl-4,5,6,7-tetrahydroindazol-3-yl)-4-propan-2-yl-1,2,4-triazol-3-yl]propane-2-sulfonamide (CID 134542903) is (1R,2S)-1-(5-chloropyrimidin-2-yl)-1-methoxy-N-[5-(1-methyl-4,5,6,7-tetrahydroindazol-3-yl)-4-propan-2-yl-1,2,4-triazol-3-yl]propane-2-sulfonamide.
What is the SMILES notation for (1R,2S)-1-(5-chloropyrimidin-2-yl)-1-methoxy-N-[5-(1-methyl-4,5,6,7-tetrahydroindazol-3-yl)-4-propan-2-yl-1,2,4-triazol-3-yl]propane-2-sulfonamide?
The canonical SMILES for (1R,2S)-1-(5-chloropyrimidin-2-yl)-1-methoxy-N-[5-(1-methyl-4,5,6,7-tetrahydroindazol-3-yl)-4-propan-2-yl-1,2,4-triazol-3-yl]propane-2-sulfonamide is CO[C@H](c1ncc(Cl)cn1)[C@H](C)S(=O)(=O)Nc1nnc(-c2nn(C)c3c2CCCC3)n1C(C)C.
What is the InChIKey of (1R,2S)-1-(5-chloropyrimidin-2-yl)-1-methoxy-N-[5-(1-methyl-4,5,6,7-tetrahydroindazol-3-yl)-4-propan-2-yl-1,2,4-triazol-3-yl]propane-2-sulfonamide?
The InChIKey is OJTHOYDACYXTEU-UGSOOPFHSA-N. The full InChI is InChI=1S/C21H29ClN8O3S/c1-12(2)30-20(17-15-8-6-7-9-16(15)29(4)27-17)25-26-21(30)28-34(31,32)13(3)18(33-5)19-23-10-14(22)11-24-19/h10-13,18H,6-9H2,1-5H3,(H,26,28)/t13-,18-/m0/s1.
What are the key properties of (1R,2S)-1-(5-chloropyrimidin-2-yl)-1-methoxy-N-[5-(1-methyl-4,5,6,7-tetrahydroindazol-3-yl)-4-propan-2-yl-1,2,4-triazol-3-yl]propane-2-sulfonamide?
(1R,2S)-1-(5-chloropyrimidin-2-yl)-1-methoxy-N-[5-(1-methyl-4,5,6,7-tetrahydroindazol-3-yl)-4-propan-2-yl-1,2,4-triazol-3-yl]propane-2-sulfonamide has a molecular weight of 509.04 g/mol, XLogP of 3.10, 8 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S)-1-(5-chloropyrimidin-2-yl)-1-methoxy-N-[5-(1-methyl-4,5,6,7-tetrahydroindazol-3-yl)-4-propan-2-yl-1,2,4-triazol-3-yl]propane-2-sulfonamide is sourced from PubChem (CID 134542903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).