(1R,2S)-1-(5-chloropyrimidin-2-yl)-N-[5-(5,6-dihydro-4H-pyrrolo[2,1-e]pyrazol-3-yl)-4-(1,3-dimethoxypropyl)-1,2,4-triazol-3-yl]-1-methoxypropane-2-sulfonamide

C21H29ClN8O5S — CID 134541080

IUPAC(1R,2S)-1-(5-chloropyrimidin-2-yl)-N-[5-(5,6-dihydro-4H-pyrrolo[2,1-e]pyrazol-3-yl)-4-(1,3-dimethoxypropyl)-1,2,4-triazol-3-yl]-1-methoxypropane-2-sulfonamide
SMILESCOCCC(OC)n1c(NS(=O)(=O)[C@@H](C)[C@H](OC)c2ncc(Cl)cn2)nnc1-c1cnn2c1CCC2
InChIInChI=1S/C21H29ClN8O5S/c1-13(18(35-4)19-23-10-14(22)11-24-19)36(31,32)28-21-27-26-20(30(21)17(34-3)7-9-33-2)15-12-25-29-8-5-6-16(15)29/h10-13,17-18H,5-9H2,1-4H3,(H,27,28)/t13-,17?,18-/m0/s1
InChIKeyLFYNGNPPFLTRIH-VCMPKCBFSA-N
MW541.03 g/mol
LogP2.23
Rot. Bonds12

About (1R,2S)-1-(5-chloropyrimidin-2-yl)-N-[5-(5,6-dihydro-4H-pyrrolo[2,1-e]pyrazol-3-yl)-4-(1,3-dimethoxypropyl)-1,2,4-triazol-3-yl]-1-methoxypropane-2-sulfonamide

(1R,2S)-1-(5-chloropyrimidin-2-yl)-N-[5-(5,6-dihydro-4H-pyrrolo[2,1-e]pyrazol-3-yl)-4-(1,3-dimethoxypropyl)-1,2,4-triazol-3-yl]-1-methoxypropane-2-sulfonamide (PubChem CID 134541080) has the molecular formula C21H29ClN8O5S and a molecular weight of 541.03 g/mol. Its IUPAC name is (1R,2S)-1-(5-chloropyrimidin-2-yl)-N-[5-(5,6-dihydro-4H-pyrrolo[2,1-e]pyrazol-3-yl)-4-(1,3-dimethoxypropyl)-1,2,4-triazol-3-yl]-1-methoxypropane-2-sulfonamide.

Molecular Properties

Compound Name(1R,2S)-1-(5-chloropyrimidin-2-yl)-N-[5-(5,6-dihydro-4H-pyrrolo[2,1-e]pyrazol-3-yl)-4-(1,3-dimethoxypropyl)-1,2,4-triazol-3-yl]-1-methoxypropane-2-sulfonamide
PubChem CID134541080
Molecular FormulaC21H29ClN8O5S
Molecular Weight541.03 g/mol
Exact Mass540.17
IUPAC Name(1R,2S)-1-(5-chloropyrimidin-2-yl)-N-[5-(5,6-dihydro-4H-pyrrolo[2,1-e]pyrazol-3-yl)-4-(1,3-dimethoxypropyl)-1,2,4-triazol-3-yl]-1-methoxypropane-2-sulfonamide
SMILESCOCCC(OC)n1c(NS(=O)(=O)[C@@H](C)[C@H](OC)c2ncc(Cl)cn2)nnc1-c1cnn2c1CCC2
InChIInChI=1S/C21H29ClN8O5S/c1-13(18(35-4)19-23-10-14(22)11-24-19)36(31,32)28-21-27-26-20(30(21)17(34-3)7-9-33-2)15-12-25-29-8-5-6-16(15)29/h10-13,17-18H,5-9H2,1-4H3,(H,27,28)/t13-,17?,18-/m0/s1
InChIKeyLFYNGNPPFLTRIH-VCMPKCBFSA-N
XLogP2.23
TPSA148.17 Ų
H-Bond Donors1
H-Bond Acceptors12
Rotatable Bonds12
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500541.03
LogP ≤ 52.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1012

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Frequently Asked Questions

What is the IUPAC name of (1R,2S)-1-(5-chloropyrimidin-2-yl)-N-[5-(5,6-dihydro-4H-pyrrolo[2,1-e]pyrazol-3-yl)-4-(1,3-dimethoxypropyl)-1,2,4-triazol-3-yl]-1-methoxypropane-2-sulfonamide?
The IUPAC name of (1R,2S)-1-(5-chloropyrimidin-2-yl)-N-[5-(5,6-dihydro-4H-pyrrolo[2,1-e]pyrazol-3-yl)-4-(1,3-dimethoxypropyl)-1,2,4-triazol-3-yl]-1-methoxypropane-2-sulfonamide (CID 134541080) is (1R,2S)-1-(5-chloropyrimidin-2-yl)-N-[5-(5,6-dihydro-4H-pyrrolo[2,1-e]pyrazol-3-yl)-4-(1,3-dimethoxypropyl)-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-(5,6-dihydro-4H-pyrrolo[2,1-e]pyrazol-3-yl)-4-(1,3-dimethoxypropyl)-1,2,4-triazol-3-yl]-1-methoxypropane-2-sulfonamide?
The canonical SMILES for (1R,2S)-1-(5-chloropyrimidin-2-yl)-N-[5-(5,6-dihydro-4H-pyrrolo[2,1-e]pyrazol-3-yl)-4-(1,3-dimethoxypropyl)-1,2,4-triazol-3-yl]-1-methoxypropane-2-sulfonamide is COCCC(OC)n1c(NS(=O)(=O)[C@@H](C)[C@H](OC)c2ncc(Cl)cn2)nnc1-c1cnn2c1CCC2.
What is the InChIKey of (1R,2S)-1-(5-chloropyrimidin-2-yl)-N-[5-(5,6-dihydro-4H-pyrrolo[2,1-e]pyrazol-3-yl)-4-(1,3-dimethoxypropyl)-1,2,4-triazol-3-yl]-1-methoxypropane-2-sulfonamide?
The InChIKey is LFYNGNPPFLTRIH-VCMPKCBFSA-N. The full InChI is InChI=1S/C21H29ClN8O5S/c1-13(18(35-4)19-23-10-14(22)11-24-19)36(31,32)28-21-27-26-20(30(21)17(34-3)7-9-33-2)15-12-25-29-8-5-6-16(15)29/h10-13,17-18H,5-9H2,1-4H3,(H,27,28)/t13-,17?,18-/m0/s1.
What are the key properties of (1R,2S)-1-(5-chloropyrimidin-2-yl)-N-[5-(5,6-dihydro-4H-pyrrolo[2,1-e]pyrazol-3-yl)-4-(1,3-dimethoxypropyl)-1,2,4-triazol-3-yl]-1-methoxypropane-2-sulfonamide?
(1R,2S)-1-(5-chloropyrimidin-2-yl)-N-[5-(5,6-dihydro-4H-pyrrolo[2,1-e]pyrazol-3-yl)-4-(1,3-dimethoxypropyl)-1,2,4-triazol-3-yl]-1-methoxypropane-2-sulfonamide has a molecular weight of 541.03 g/mol, XLogP of 2.23, 12 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S)-1-(5-chloropyrimidin-2-yl)-N-[5-(5,6-dihydro-4H-pyrrolo[2,1-e]pyrazol-3-yl)-4-(1,3-dimethoxypropyl)-1,2,4-triazol-3-yl]-1-methoxypropane-2-sulfonamide is sourced from PubChem (CID 134541080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).