(1R)-1-(5-chloropyrimidin-2-yl)-N-[4-(2,6-dimethoxyphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]-1-methoxypropane-2-sulfonamide

C23H24ClN7O5S — CID 175562479

IUPAC(1R)-1-(5-chloropyrimidin-2-yl)-N-[4-(2,6-dimethoxyphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]-1-methoxypropane-2-sulfonamide
SMILESCOc1cccc(OC)c1-n1c(NS(=O)(=O)C(C)[C@H](OC)c2ncc(Cl)cn2)nnc1-c1cccnc1
InChIInChI=1S/C23H24ClN7O5S/c1-14(20(36-4)21-26-12-16(24)13-27-21)37(32,33)30-23-29-28-22(15-7-6-10-25-11-15)31(23)19-17(34-2)8-5-9-18(19)35-3/h5-14,20H,1-4H3,(H,29,30)/t14?,20-/m0/s1
InChIKeySRJHJXMTYJIIAQ-LGTGAQBVSA-N
MW546.01 g/mol
LogP3.31
Rot. Bonds10

About (1R)-1-(5-chloropyrimidin-2-yl)-N-[4-(2,6-dimethoxyphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]-1-methoxypropane-2-sulfonamide

(1R)-1-(5-chloropyrimidin-2-yl)-N-[4-(2,6-dimethoxyphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]-1-methoxypropane-2-sulfonamide (PubChem CID 175562479) has the molecular formula C23H24ClN7O5S and a molecular weight of 546.01 g/mol. Its IUPAC name is (1R)-1-(5-chloropyrimidin-2-yl)-N-[4-(2,6-dimethoxyphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]-1-methoxypropane-2-sulfonamide.

Molecular Properties

Compound Name(1R)-1-(5-chloropyrimidin-2-yl)-N-[4-(2,6-dimethoxyphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]-1-methoxypropane-2-sulfonamide
PubChem CID175562479
Molecular FormulaC23H24ClN7O5S
Molecular Weight546.01 g/mol
Exact Mass545.12
IUPAC Name(1R)-1-(5-chloropyrimidin-2-yl)-N-[4-(2,6-dimethoxyphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]-1-methoxypropane-2-sulfonamide
SMILESCOc1cccc(OC)c1-n1c(NS(=O)(=O)C(C)[C@H](OC)c2ncc(Cl)cn2)nnc1-c1cccnc1
InChIInChI=1S/C23H24ClN7O5S/c1-14(20(36-4)21-26-12-16(24)13-27-21)37(32,33)30-23-29-28-22(15-7-6-10-25-11-15)31(23)19-17(34-2)8-5-9-18(19)35-3/h5-14,20H,1-4H3,(H,29,30)/t14?,20-/m0/s1
InChIKeySRJHJXMTYJIIAQ-LGTGAQBVSA-N
XLogP3.31
TPSA143.24 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500546.01
LogP ≤ 53.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Analyze (1R)-1-(5-chloropyrimidin-2-yl)-N-[4-(2,6-dimethoxyphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]-1-methoxypropane-2-sulfonamide with MolForge

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Related Compounds

(2R,3S)-3-(5-chloropyrimidin-2-yl)-N-[4-(2,6-dimethoxyphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]butane-2-sulfonamide
CID 122701337
(1S,2S)-1-(5-chloropyrimidin-2-yl)-N-[4-(2,6-dimethoxyphenyl)-5-(5-methyl-3-pyridinyl)-1,2,4-triazol-3-yl]-1-methoxypropane-2-sulfonamide
CID 122702386
N-[4-(2,6-dimethoxyphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]-3-(5-methylpyrimidin-2-yl)butane-2-sulfonamide
CID 140771243
(1S,2S)-1-(5-chloropyrimidin-2-yl)-N-[4-(2,6-dimethoxyphenyl)-5-(6-methoxy-2-pyridinyl)-1,2,4-triazol-3-yl]-1-methoxypropane-2-sulfonamide
CID 122702480
1-(5-chloropyrimidin-2-yl)-N-[4-(2,6-dimethoxyphenyl)-5-(1-methylpyrazol-3-yl)-1,2,4-triazol-3-yl]-1-methoxypropane-2-sulfonamide
CID 134541529
1-(5-chloropyrimidin-2-yl)-N-[4-(2,6-dimethoxyphenyl)-5-(1-methyl-5-propan-2-ylpyrazol-4-yl)-1,2,4-triazol-3-yl]-1-methoxypropane-2-sulfonamide
CID 134543151
(1R,2S)-N-[4-(2,6-dimethoxyphenyl)-5-(5-methyl-3-pyridinyl)-1,2,4-triazol-3-yl]-1-(5-fluoropyrimidin-2-yl)-1-methoxypropane-2-sulfonamide
CID 122701175
N-[4-(2,6-dimethoxyphenyl)-5-(5-methyl-3-pyridinyl)-1,2,4-triazol-3-yl]-1-(5-fluoropyrimidin-2-yl)-1-methoxypropane-2-sulfonamide
CID 140771240
(1R,2R)-N-[4-(2,6-dimethoxyphenyl)-5-(5-methyl-3-pyridinyl)-1,2,4-triazol-3-yl]-1-methoxy-1-(5-methoxypyrimidin-2-yl)propane-2-sulfonamide
CID 122701701
(2R,3S)-3-(5-chloropyrimidin-2-yl)-N-[4-(2,6-dimethoxyphenyl)-5-(5-methyl-3-pyridinyl)-1,2,4-triazol-3-yl]butane-2-sulfonamide
CID 122701400
(1R,2S)-1-(5-chloropyrimidin-2-yl)-N-[4-(2,6-dimethoxyphenyl)-5-(3-methoxycyclobutyl)-1,2,4-triazol-3-yl]-1-methoxypropane-2-sulfonamide
CID 134532207
(1R,2S)-1-(5-chloropyrimidin-2-yl)-N-[5-cyclopentyl-4-(2,6-dimethoxyphenyl)-1,2,4-triazol-3-yl]-1-methoxypropane-2-sulfonamide
CID 134532252

Frequently Asked Questions

What is the IUPAC name of (1R)-1-(5-chloropyrimidin-2-yl)-N-[4-(2,6-dimethoxyphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]-1-methoxypropane-2-sulfonamide?
The IUPAC name of (1R)-1-(5-chloropyrimidin-2-yl)-N-[4-(2,6-dimethoxyphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]-1-methoxypropane-2-sulfonamide (CID 175562479) is (1R)-1-(5-chloropyrimidin-2-yl)-N-[4-(2,6-dimethoxyphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]-1-methoxypropane-2-sulfonamide.
What is the SMILES notation for (1R)-1-(5-chloropyrimidin-2-yl)-N-[4-(2,6-dimethoxyphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]-1-methoxypropane-2-sulfonamide?
The canonical SMILES for (1R)-1-(5-chloropyrimidin-2-yl)-N-[4-(2,6-dimethoxyphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]-1-methoxypropane-2-sulfonamide is COc1cccc(OC)c1-n1c(NS(=O)(=O)C(C)[C@H](OC)c2ncc(Cl)cn2)nnc1-c1cccnc1.
What is the InChIKey of (1R)-1-(5-chloropyrimidin-2-yl)-N-[4-(2,6-dimethoxyphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]-1-methoxypropane-2-sulfonamide?
The InChIKey is SRJHJXMTYJIIAQ-LGTGAQBVSA-N. The full InChI is InChI=1S/C23H24ClN7O5S/c1-14(20(36-4)21-26-12-16(24)13-27-21)37(32,33)30-23-29-28-22(15-7-6-10-25-11-15)31(23)19-17(34-2)8-5-9-18(19)35-3/h5-14,20H,1-4H3,(H,29,30)/t14?,20-/m0/s1.
What are the key properties of (1R)-1-(5-chloropyrimidin-2-yl)-N-[4-(2,6-dimethoxyphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]-1-methoxypropane-2-sulfonamide?
(1R)-1-(5-chloropyrimidin-2-yl)-N-[4-(2,6-dimethoxyphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]-1-methoxypropane-2-sulfonamide has a molecular weight of 546.01 g/mol, XLogP of 3.31, 10 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (1R)-1-(5-chloropyrimidin-2-yl)-N-[4-(2,6-dimethoxyphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]-1-methoxypropane-2-sulfonamide is sourced from PubChem (CID 175562479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).