(1R,2S)-1-(5-chloropyrimidin-2-yl)-N-[4-(1,3-dimethoxypropyl)-5-(methoxymethyl)-1,2,4-triazol-3-yl]-1-methoxypropane-2-sulfonamide

C17H27ClN6O6S — CID 139507908

IUPAC(1R,2S)-1-(5-chloropyrimidin-2-yl)-N-[4-(1,3-dimethoxypropyl)-5-(methoxymethyl)-1,2,4-triazol-3-yl]-1-methoxypropane-2-sulfonamide
SMILESCOCCC(OC)n1c(COC)nnc1NS(=O)(=O)[C@@H](C)[C@H](OC)c1ncc(Cl)cn1
InChIInChI=1S/C17H27ClN6O6S/c1-11(15(30-5)16-19-8-12(18)9-20-16)31(25,26)23-17-22-21-13(10-28-3)24(17)14(29-4)6-7-27-2/h8-9,11,14-15H,6-7,10H2,1-5H3,(H,22,23)/t11-,14?,15-/m0/s1
InChIKeyWSAVXWTVUXCSMY-NGKXAEKTSA-N
MW478.96 g/mol
LogP1.57
Rot. Bonds13

About (1R,2S)-1-(5-chloropyrimidin-2-yl)-N-[4-(1,3-dimethoxypropyl)-5-(methoxymethyl)-1,2,4-triazol-3-yl]-1-methoxypropane-2-sulfonamide

(1R,2S)-1-(5-chloropyrimidin-2-yl)-N-[4-(1,3-dimethoxypropyl)-5-(methoxymethyl)-1,2,4-triazol-3-yl]-1-methoxypropane-2-sulfonamide (PubChem CID 139507908) has the molecular formula C17H27ClN6O6S and a molecular weight of 478.96 g/mol. Its IUPAC name is (1R,2S)-1-(5-chloropyrimidin-2-yl)-N-[4-(1,3-dimethoxypropyl)-5-(methoxymethyl)-1,2,4-triazol-3-yl]-1-methoxypropane-2-sulfonamide.

Molecular Properties

Compound Name(1R,2S)-1-(5-chloropyrimidin-2-yl)-N-[4-(1,3-dimethoxypropyl)-5-(methoxymethyl)-1,2,4-triazol-3-yl]-1-methoxypropane-2-sulfonamide
PubChem CID139507908
Molecular FormulaC17H27ClN6O6S
Molecular Weight478.96 g/mol
Exact Mass478.14
IUPAC Name(1R,2S)-1-(5-chloropyrimidin-2-yl)-N-[4-(1,3-dimethoxypropyl)-5-(methoxymethyl)-1,2,4-triazol-3-yl]-1-methoxypropane-2-sulfonamide
SMILESCOCCC(OC)n1c(COC)nnc1NS(=O)(=O)[C@@H](C)[C@H](OC)c1ncc(Cl)cn1
InChIInChI=1S/C17H27ClN6O6S/c1-11(15(30-5)16-19-8-12(18)9-20-16)31(25,26)23-17-22-21-13(10-28-3)24(17)14(29-4)6-7-27-2/h8-9,11,14-15H,6-7,10H2,1-5H3,(H,22,23)/t11-,14?,15-/m0/s1
InChIKeyWSAVXWTVUXCSMY-NGKXAEKTSA-N
XLogP1.57
TPSA139.58 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds13
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500478.96
LogP ≤ 51.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

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Related Compounds

(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
(1R,2S)-1-(5-chloropyrimidin-2-yl)-1-methoxy-N-(4-propan-2-yl-5-pyridin-4-yl-1,2,4-triazol-3-yl)propane-2-sulfonamide
CID 134523109
(1R,2S)-1-(5-chloropyrimidin-2-yl)-N-[5-cyclobutyl-4-(2-methoxyethyl)-1,2,4-triazol-3-yl]-1-methoxypropane-2-sulfonamide
CID 134532330
(1R,2S)-1-(5-chloropyrimidin-2-yl)-N-[4-(1,3-dimethoxypropan-2-yl)-5-(5-methyl-3-pyridinyl)-1,2,4-triazol-3-yl]-1-methoxypropane-2-sulfonamide
CID 134522737
5-chloro-2-[(1R,2S)-1-methoxy-2-[[4-(2-methoxyethyl)-5-(methoxymethyl)-1,2,4-triazol-3-yl]methylsulfonyl]propyl]pyrimidine
CID 157213123
N-[4-(2-chloro-5-methoxyphenyl)-5-(trideuteriomethoxymethyl)-1,2,4-triazol-3-yl]-1-(5-chloropyrimidin-2-yl)-1-methoxypropane-2-sulfonamide
CID 139507870
(1R,2S)-N-[5-[[(2S)-butan-2-yl]oxymethyl]-4-(2,6-dimethoxyphenyl)-1,2,4-triazol-3-yl]-1-(5-chloropyrimidin-2-yl)-1-methoxypropane-2-sulfonamide
CID 134536831
(1R,2S)-1-(5-chloropyrimidin-2-yl)-N-[5-(difluoromethoxymethyl)-4-(2,6-dimethoxyphenyl)-1,2,4-triazol-3-yl]-1-methoxypropane-2-sulfonamide
CID 134536657
(1R,2S)-1-(5-chloropyrimidin-2-yl)-N-[4-(4,6-dimethoxypyrimidin-5-yl)-5-(2-methylpropyl)-1,2,4-triazol-3-yl]-1-methoxypropane-2-sulfonamide
CID 134536768
1-(5-chloropyrimidin-2-yl)-N-[5-(cyclopropyloxymethyl)-4-(2,6-dimethoxyphenyl)-1,2,4-triazol-3-yl]-1-methoxypropane-2-sulfonamide
CID 139507840
N-[4-(2-chloro-5-methoxyphenyl)-5-(difluoromethoxymethyl)-1,2,4-triazol-3-yl]-1-(5-chloropyrimidin-2-yl)-1-methoxypropane-2-sulfonamide
CID 139507859
(1R,2S)-1-(5-chloropyrimidin-2-yl)-N-[5-(1H-indazol-4-yl)-4-propan-2-yl-1,2,4-triazol-3-yl]-1-methoxypropane-2-sulfonamide
CID 139505712

Frequently Asked Questions

What is the IUPAC name of (1R,2S)-1-(5-chloropyrimidin-2-yl)-N-[4-(1,3-dimethoxypropyl)-5-(methoxymethyl)-1,2,4-triazol-3-yl]-1-methoxypropane-2-sulfonamide?
The IUPAC name of (1R,2S)-1-(5-chloropyrimidin-2-yl)-N-[4-(1,3-dimethoxypropyl)-5-(methoxymethyl)-1,2,4-triazol-3-yl]-1-methoxypropane-2-sulfonamide (CID 139507908) is (1R,2S)-1-(5-chloropyrimidin-2-yl)-N-[4-(1,3-dimethoxypropyl)-5-(methoxymethyl)-1,2,4-triazol-3-yl]-1-methoxypropane-2-sulfonamide.
What is the SMILES notation for (1R,2S)-1-(5-chloropyrimidin-2-yl)-N-[4-(1,3-dimethoxypropyl)-5-(methoxymethyl)-1,2,4-triazol-3-yl]-1-methoxypropane-2-sulfonamide?
The canonical SMILES for (1R,2S)-1-(5-chloropyrimidin-2-yl)-N-[4-(1,3-dimethoxypropyl)-5-(methoxymethyl)-1,2,4-triazol-3-yl]-1-methoxypropane-2-sulfonamide is COCCC(OC)n1c(COC)nnc1NS(=O)(=O)[C@@H](C)[C@H](OC)c1ncc(Cl)cn1.
What is the InChIKey of (1R,2S)-1-(5-chloropyrimidin-2-yl)-N-[4-(1,3-dimethoxypropyl)-5-(methoxymethyl)-1,2,4-triazol-3-yl]-1-methoxypropane-2-sulfonamide?
The InChIKey is WSAVXWTVUXCSMY-NGKXAEKTSA-N. The full InChI is InChI=1S/C17H27ClN6O6S/c1-11(15(30-5)16-19-8-12(18)9-20-16)31(25,26)23-17-22-21-13(10-28-3)24(17)14(29-4)6-7-27-2/h8-9,11,14-15H,6-7,10H2,1-5H3,(H,22,23)/t11-,14?,15-/m0/s1.
What are the key properties of (1R,2S)-1-(5-chloropyrimidin-2-yl)-N-[4-(1,3-dimethoxypropyl)-5-(methoxymethyl)-1,2,4-triazol-3-yl]-1-methoxypropane-2-sulfonamide?
(1R,2S)-1-(5-chloropyrimidin-2-yl)-N-[4-(1,3-dimethoxypropyl)-5-(methoxymethyl)-1,2,4-triazol-3-yl]-1-methoxypropane-2-sulfonamide has a molecular weight of 478.96 g/mol, XLogP of 1.57, 13 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S)-1-(5-chloropyrimidin-2-yl)-N-[4-(1,3-dimethoxypropyl)-5-(methoxymethyl)-1,2,4-triazol-3-yl]-1-methoxypropane-2-sulfonamide is sourced from PubChem (CID 139507908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).