(1S,2S)-1-(5-chloropyrimidin-2-yl)-N-[4-(1,3-dimethoxypropan-2-yl)-5-[[(2R,5R)-5-ethyloxolan-2-yl]methyl]-1,2,4-triazol-3-yl]-1-propan-2-yloxypropane-2-sulfonamide

C24H39ClN6O6S — CID 135299908

IUPAC(1S,2S)-1-(5-chloropyrimidin-2-yl)-N-[4-(1,3-dimethoxypropan-2-yl)-5-[[(2R,5R)-5-ethyloxolan-2-yl]methyl]-1,2,4-triazol-3-yl]-1-propan-2-yloxypropane-2-sulfonamide
SMILESCC[C@@H]1CC[C@H](Cc2nnc(NS(=O)(=O)[C@@H](C)[C@@H](OC(C)C)c3ncc(Cl)cn3)n2C(COC)COC)O1
InChIInChI=1S/C24H39ClN6O6S/c1-7-19-8-9-20(37-19)10-21-28-29-24(31(21)18(13-34-5)14-35-6)30-38(32,33)16(4)22(36-15(2)3)23-26-11-17(25)12-27-23/h11-12,15-16,18-20,22H,7-10,13-14H2,1-6H3,(H,29,30)/t16-,19+,20+,22+/m0/s1
InChIKeyNPMWWILOLIAAHZ-AQZFEABFSA-N
MW575.13 g/mol
LogP3.35
Rot. Bonds15

About (1S,2S)-1-(5-chloropyrimidin-2-yl)-N-[4-(1,3-dimethoxypropan-2-yl)-5-[[(2R,5R)-5-ethyloxolan-2-yl]methyl]-1,2,4-triazol-3-yl]-1-propan-2-yloxypropane-2-sulfonamide

(1S,2S)-1-(5-chloropyrimidin-2-yl)-N-[4-(1,3-dimethoxypropan-2-yl)-5-[[(2R,5R)-5-ethyloxolan-2-yl]methyl]-1,2,4-triazol-3-yl]-1-propan-2-yloxypropane-2-sulfonamide (PubChem CID 135299908) has the molecular formula C24H39ClN6O6S and a molecular weight of 575.13 g/mol. Its IUPAC name is (1S,2S)-1-(5-chloropyrimidin-2-yl)-N-[4-(1,3-dimethoxypropan-2-yl)-5-[[(2R,5R)-5-ethyloxolan-2-yl]methyl]-1,2,4-triazol-3-yl]-1-propan-2-yloxypropane-2-sulfonamide.

Molecular Properties

Compound Name(1S,2S)-1-(5-chloropyrimidin-2-yl)-N-[4-(1,3-dimethoxypropan-2-yl)-5-[[(2R,5R)-5-ethyloxolan-2-yl]methyl]-1,2,4-triazol-3-yl]-1-propan-2-yloxypropane-2-sulfonamide
PubChem CID135299908
Molecular FormulaC24H39ClN6O6S
Molecular Weight575.13 g/mol
Exact Mass574.23
IUPAC Name(1S,2S)-1-(5-chloropyrimidin-2-yl)-N-[4-(1,3-dimethoxypropan-2-yl)-5-[[(2R,5R)-5-ethyloxolan-2-yl]methyl]-1,2,4-triazol-3-yl]-1-propan-2-yloxypropane-2-sulfonamide
SMILESCC[C@@H]1CC[C@H](Cc2nnc(NS(=O)(=O)[C@@H](C)[C@@H](OC(C)C)c3ncc(Cl)cn3)n2C(COC)COC)O1
InChIInChI=1S/C24H39ClN6O6S/c1-7-19-8-9-20(37-19)10-21-28-29-24(31(21)18(13-34-5)14-35-6)30-38(32,33)16(4)22(36-15(2)3)23-26-11-17(25)12-27-23/h11-12,15-16,18-20,22H,7-10,13-14H2,1-6H3,(H,29,30)/t16-,19+,20+,22+/m0/s1
InChIKeyNPMWWILOLIAAHZ-AQZFEABFSA-N
XLogP3.35
TPSA139.58 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds15
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500575.13
LogP ≤ 53.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Analyze (1S,2S)-1-(5-chloropyrimidin-2-yl)-N-[4-(1,3-dimethoxypropan-2-yl)-5-[[(2R,5R)-5-ethyloxolan-2-yl]methyl]-1,2,4-triazol-3-yl]-1-propan-2-yloxypropane-2-sulfonamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (1S,2S)-1-(5-chloropyrimidin-2-yl)-N-[4-(1,3-dimethoxypropan-2-yl)-5-[[(2R,5R)-5-ethyloxolan-2-yl]methyl]-1,2,4-triazol-3-yl]-1-propan-2-yloxypropane-2-sulfonamide?
The IUPAC name of (1S,2S)-1-(5-chloropyrimidin-2-yl)-N-[4-(1,3-dimethoxypropan-2-yl)-5-[[(2R,5R)-5-ethyloxolan-2-yl]methyl]-1,2,4-triazol-3-yl]-1-propan-2-yloxypropane-2-sulfonamide (CID 135299908) is (1S,2S)-1-(5-chloropyrimidin-2-yl)-N-[4-(1,3-dimethoxypropan-2-yl)-5-[[(2R,5R)-5-ethyloxolan-2-yl]methyl]-1,2,4-triazol-3-yl]-1-propan-2-yloxypropane-2-sulfonamide.
What is the SMILES notation for (1S,2S)-1-(5-chloropyrimidin-2-yl)-N-[4-(1,3-dimethoxypropan-2-yl)-5-[[(2R,5R)-5-ethyloxolan-2-yl]methyl]-1,2,4-triazol-3-yl]-1-propan-2-yloxypropane-2-sulfonamide?
The canonical SMILES for (1S,2S)-1-(5-chloropyrimidin-2-yl)-N-[4-(1,3-dimethoxypropan-2-yl)-5-[[(2R,5R)-5-ethyloxolan-2-yl]methyl]-1,2,4-triazol-3-yl]-1-propan-2-yloxypropane-2-sulfonamide is CC[C@@H]1CC[C@H](Cc2nnc(NS(=O)(=O)[C@@H](C)[C@@H](OC(C)C)c3ncc(Cl)cn3)n2C(COC)COC)O1.
What is the InChIKey of (1S,2S)-1-(5-chloropyrimidin-2-yl)-N-[4-(1,3-dimethoxypropan-2-yl)-5-[[(2R,5R)-5-ethyloxolan-2-yl]methyl]-1,2,4-triazol-3-yl]-1-propan-2-yloxypropane-2-sulfonamide?
The InChIKey is NPMWWILOLIAAHZ-AQZFEABFSA-N. The full InChI is InChI=1S/C24H39ClN6O6S/c1-7-19-8-9-20(37-19)10-21-28-29-24(31(21)18(13-34-5)14-35-6)30-38(32,33)16(4)22(36-15(2)3)23-26-11-17(25)12-27-23/h11-12,15-16,18-20,22H,7-10,13-14H2,1-6H3,(H,29,30)/t16-,19+,20+,22+/m0/s1.
What are the key properties of (1S,2S)-1-(5-chloropyrimidin-2-yl)-N-[4-(1,3-dimethoxypropan-2-yl)-5-[[(2R,5R)-5-ethyloxolan-2-yl]methyl]-1,2,4-triazol-3-yl]-1-propan-2-yloxypropane-2-sulfonamide?
(1S,2S)-1-(5-chloropyrimidin-2-yl)-N-[4-(1,3-dimethoxypropan-2-yl)-5-[[(2R,5R)-5-ethyloxolan-2-yl]methyl]-1,2,4-triazol-3-yl]-1-propan-2-yloxypropane-2-sulfonamide has a molecular weight of 575.13 g/mol, XLogP of 3.35, 15 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S)-1-(5-chloropyrimidin-2-yl)-N-[4-(1,3-dimethoxypropan-2-yl)-5-[[(2R,5R)-5-ethyloxolan-2-yl]methyl]-1,2,4-triazol-3-yl]-1-propan-2-yloxypropane-2-sulfonamide is sourced from PubChem (CID 135299908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).