(1R,2S)-1-(5-chloropyrimidin-2-yl)-1-methoxy-N-[4-(1-methylcyclobutyl)-5-(1,4,5,6-tetrahydrocyclopenta[d]pyrazol-3-yl)-1,2,4-triazol-3-yl]propane-2-sulfonamide

C21H27ClN8O3S — CID 134541477

IUPAC(1R,2S)-1-(5-chloropyrimidin-2-yl)-1-methoxy-N-[4-(1-methylcyclobutyl)-5-(1,4,5,6-tetrahydrocyclopenta[d]pyrazol-3-yl)-1,2,4-triazol-3-yl]propane-2-sulfonamide
SMILESCO[C@H](c1ncc(Cl)cn1)[C@H](C)S(=O)(=O)Nc1nnc(-c2n[nH]c3c2CCC3)n1C1(C)CCC1
InChIInChI=1S/C21H27ClN8O3S/c1-12(17(33-3)18-23-10-13(22)11-24-18)34(31,32)29-20-28-27-19(30(20)21(2)8-5-9-21)16-14-6-4-7-15(14)25-26-16/h10-12,17H,4-9H2,1-3H3,(H,25,26)(H,28,29)/t12-,17-/m0/s1
InChIKeyRSJGWUNKTPHNII-SJCJKPOMSA-N
MW507.02 g/mol
LogP3.02
Rot. Bonds8

About (1R,2S)-1-(5-chloropyrimidin-2-yl)-1-methoxy-N-[4-(1-methylcyclobutyl)-5-(1,4,5,6-tetrahydrocyclopenta[d]pyrazol-3-yl)-1,2,4-triazol-3-yl]propane-2-sulfonamide

(1R,2S)-1-(5-chloropyrimidin-2-yl)-1-methoxy-N-[4-(1-methylcyclobutyl)-5-(1,4,5,6-tetrahydrocyclopenta[d]pyrazol-3-yl)-1,2,4-triazol-3-yl]propane-2-sulfonamide (PubChem CID 134541477) has the molecular formula C21H27ClN8O3S and a molecular weight of 507.02 g/mol. Its IUPAC name is (1R,2S)-1-(5-chloropyrimidin-2-yl)-1-methoxy-N-[4-(1-methylcyclobutyl)-5-(1,4,5,6-tetrahydrocyclopenta[d]pyrazol-3-yl)-1,2,4-triazol-3-yl]propane-2-sulfonamide.

Molecular Properties

Compound Name(1R,2S)-1-(5-chloropyrimidin-2-yl)-1-methoxy-N-[4-(1-methylcyclobutyl)-5-(1,4,5,6-tetrahydrocyclopenta[d]pyrazol-3-yl)-1,2,4-triazol-3-yl]propane-2-sulfonamide
PubChem CID134541477
Molecular FormulaC21H27ClN8O3S
Molecular Weight507.02 g/mol
Exact Mass506.16
IUPAC Name(1R,2S)-1-(5-chloropyrimidin-2-yl)-1-methoxy-N-[4-(1-methylcyclobutyl)-5-(1,4,5,6-tetrahydrocyclopenta[d]pyrazol-3-yl)-1,2,4-triazol-3-yl]propane-2-sulfonamide
SMILESCO[C@H](c1ncc(Cl)cn1)[C@H](C)S(=O)(=O)Nc1nnc(-c2n[nH]c3c2CCC3)n1C1(C)CCC1
InChIInChI=1S/C21H27ClN8O3S/c1-12(17(33-3)18-23-10-13(22)11-24-18)34(31,32)29-20-28-27-19(30(20)21(2)8-5-9-21)16-14-6-4-7-15(14)25-26-16/h10-12,17H,4-9H2,1-3H3,(H,25,26)(H,28,29)/t12-,17-/m0/s1
InChIKeyRSJGWUNKTPHNII-SJCJKPOMSA-N
XLogP3.02
TPSA140.57 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500507.02
LogP ≤ 53.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze (1R,2S)-1-(5-chloropyrimidin-2-yl)-1-methoxy-N-[4-(1-methylcyclobutyl)-5-(1,4,5,6-tetrahydrocyclopenta[d]pyrazol-3-yl)-1,2,4-triazol-3-yl]propane-2-sulfonamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1R,2S)-1-(5-chloropyrimidin-2-yl)-1-methoxy-N-[4-(1-methylcyclobutyl)-5-(1,4,5,6-tetrahydrocyclopenta[d]pyrazol-3-yl)-1,2,4-triazol-3-yl]propane-2-sulfonamide?
The IUPAC name of (1R,2S)-1-(5-chloropyrimidin-2-yl)-1-methoxy-N-[4-(1-methylcyclobutyl)-5-(1,4,5,6-tetrahydrocyclopenta[d]pyrazol-3-yl)-1,2,4-triazol-3-yl]propane-2-sulfonamide (CID 134541477) is (1R,2S)-1-(5-chloropyrimidin-2-yl)-1-methoxy-N-[4-(1-methylcyclobutyl)-5-(1,4,5,6-tetrahydrocyclopenta[d]pyrazol-3-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-[4-(1-methylcyclobutyl)-5-(1,4,5,6-tetrahydrocyclopenta[d]pyrazol-3-yl)-1,2,4-triazol-3-yl]propane-2-sulfonamide?
The canonical SMILES for (1R,2S)-1-(5-chloropyrimidin-2-yl)-1-methoxy-N-[4-(1-methylcyclobutyl)-5-(1,4,5,6-tetrahydrocyclopenta[d]pyrazol-3-yl)-1,2,4-triazol-3-yl]propane-2-sulfonamide is CO[C@H](c1ncc(Cl)cn1)[C@H](C)S(=O)(=O)Nc1nnc(-c2n[nH]c3c2CCC3)n1C1(C)CCC1.
What is the InChIKey of (1R,2S)-1-(5-chloropyrimidin-2-yl)-1-methoxy-N-[4-(1-methylcyclobutyl)-5-(1,4,5,6-tetrahydrocyclopenta[d]pyrazol-3-yl)-1,2,4-triazol-3-yl]propane-2-sulfonamide?
The InChIKey is RSJGWUNKTPHNII-SJCJKPOMSA-N. The full InChI is InChI=1S/C21H27ClN8O3S/c1-12(17(33-3)18-23-10-13(22)11-24-18)34(31,32)29-20-28-27-19(30(20)21(2)8-5-9-21)16-14-6-4-7-15(14)25-26-16/h10-12,17H,4-9H2,1-3H3,(H,25,26)(H,28,29)/t12-,17-/m0/s1.
What are the key properties of (1R,2S)-1-(5-chloropyrimidin-2-yl)-1-methoxy-N-[4-(1-methylcyclobutyl)-5-(1,4,5,6-tetrahydrocyclopenta[d]pyrazol-3-yl)-1,2,4-triazol-3-yl]propane-2-sulfonamide?
(1R,2S)-1-(5-chloropyrimidin-2-yl)-1-methoxy-N-[4-(1-methylcyclobutyl)-5-(1,4,5,6-tetrahydrocyclopenta[d]pyrazol-3-yl)-1,2,4-triazol-3-yl]propane-2-sulfonamide has a molecular weight of 507.02 g/mol, XLogP of 3.02, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S)-1-(5-chloropyrimidin-2-yl)-1-methoxy-N-[4-(1-methylcyclobutyl)-5-(1,4,5,6-tetrahydrocyclopenta[d]pyrazol-3-yl)-1,2,4-triazol-3-yl]propane-2-sulfonamide is sourced from PubChem (CID 134541477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).