(2S,3R)-3-(5-chloropyrimidin-2-yl)-N-[5-(methoxymethyl)-4-(5-methoxy-2-methylphenyl)-1,2,4-triazol-3-yl]butane-2-sulfonamide

C20H25ClN6O4S — CID 142353772

IUPAC(2S,3R)-3-(5-chloropyrimidin-2-yl)-N-[5-(methoxymethyl)-4-(5-methoxy-2-methylphenyl)-1,2,4-triazol-3-yl]butane-2-sulfonamide
SMILESCOCc1nnc(NS(=O)(=O)[C@@H](C)[C@H](C)c2ncc(Cl)cn2)n1-c1cc(OC)ccc1C
InChIInChI=1S/C20H25ClN6O4S/c1-12-6-7-16(31-5)8-17(12)27-18(11-30-4)24-25-20(27)26-32(28,29)14(3)13(2)19-22-9-15(21)10-23-19/h6-10,13-14H,11H2,1-5H3,(H,25,26)/t13-,14-/m0/s1
InChIKeyVWQTUJJDRFUOCK-KBPBESRZSA-N
MW480.98 g/mol
LogP3.11
Rot. Bonds9

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

(2S,3R)-3-(5-chloropyrimidin-2-yl)-N-[5-(methoxymethyl)-4-(5-methoxy-2-methylphenyl)-1,2,4-triazol-3-yl]butane-2-sulfonamide (PubChem CID 142353772) has the molecular formula C20H25ClN6O4S and a molecular weight of 480.98 g/mol. Its IUPAC name is (2S,3R)-3-(5-chloropyrimidin-2-yl)-N-[5-(methoxymethyl)-4-(5-methoxy-2-methylphenyl)-1,2,4-triazol-3-yl]butane-2-sulfonamide.

Molecular Properties

Compound Name(2S,3R)-3-(5-chloropyrimidin-2-yl)-N-[5-(methoxymethyl)-4-(5-methoxy-2-methylphenyl)-1,2,4-triazol-3-yl]butane-2-sulfonamide
PubChem CID142353772
Molecular FormulaC20H25ClN6O4S
Molecular Weight480.98 g/mol
Exact Mass480.13
IUPAC Name(2S,3R)-3-(5-chloropyrimidin-2-yl)-N-[5-(methoxymethyl)-4-(5-methoxy-2-methylphenyl)-1,2,4-triazol-3-yl]butane-2-sulfonamide
SMILESCOCc1nnc(NS(=O)(=O)[C@@H](C)[C@H](C)c2ncc(Cl)cn2)n1-c1cc(OC)ccc1C
InChIInChI=1S/C20H25ClN6O4S/c1-12-6-7-16(31-5)8-17(12)27-18(11-30-4)24-25-20(27)26-32(28,29)14(3)13(2)19-22-9-15(21)10-23-19/h6-10,13-14H,11H2,1-5H3,(H,25,26)/t13-,14-/m0/s1
InChIKeyVWQTUJJDRFUOCK-KBPBESRZSA-N
XLogP3.11
TPSA121.12 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.98
LogP ≤ 53.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze (2S,3R)-3-(5-chloropyrimidin-2-yl)-N-[5-(methoxymethyl)-4-(5-methoxy-2-methylphenyl)-1,2,4-triazol-3-yl]butane-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

Related Compounds

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
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
(2S)-3-(5-chloropyrimidin-2-yl)-N-[4-(4,6-dimethoxypyrimidin-5-yl)-5-(3-methoxypropyl)-1,2,4-triazol-3-yl]butane-2-sulfonamide
CID 155052351
3-(5-chloropyrimidin-2-yl)-N-[4-(2,6-dimethoxyphenyl)-5-[(4-methyl-1,3-thiazol-2-yl)methyl]-1,2,4-triazol-3-yl]butane-2-sulfonamide
CID 134524362
(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
(2S,3R)-3-(5-chloropyrimidin-2-yl)-N-[4-(4,6-dimethoxypyrimidin-5-yl)-5-[(1S)-1-propan-2-yloxyethyl]-1,2,4-triazol-3-yl]butane-2-sulfonamide
CID 134536862
(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
3-(5-chloropyrimidin-2-yl)-N-[4-(2,6-dimethoxyphenyl)-5-(1-methylpyrazol-3-yl)-1,2,4-triazol-3-yl]butane-2-sulfonamide
CID 134541070
(2S,3R)-N-[4-(4,6-dimethoxypyrimidin-5-yl)-5-(methoxymethyl)-1,2,4-triazol-3-yl]-3-(5-methylpyrazin-2-yl)butane-2-sulfonamide
CID 134533681
(2S,3R)-3-(5-chloropyrimidin-2-yl)-N-[4-[(2S)-1-methoxypropan-2-yl]-5-pyridin-3-yl-1,2,4-triazol-3-yl]butane-2-sulfonamide
CID 134522445
(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

Frequently Asked Questions

What is the IUPAC name of (2S,3R)-3-(5-chloropyrimidin-2-yl)-N-[5-(methoxymethyl)-4-(5-methoxy-2-methylphenyl)-1,2,4-triazol-3-yl]butane-2-sulfonamide?
The IUPAC name of (2S,3R)-3-(5-chloropyrimidin-2-yl)-N-[5-(methoxymethyl)-4-(5-methoxy-2-methylphenyl)-1,2,4-triazol-3-yl]butane-2-sulfonamide (CID 142353772) is (2S,3R)-3-(5-chloropyrimidin-2-yl)-N-[5-(methoxymethyl)-4-(5-methoxy-2-methylphenyl)-1,2,4-triazol-3-yl]butane-2-sulfonamide.
What is the SMILES notation for (2S,3R)-3-(5-chloropyrimidin-2-yl)-N-[5-(methoxymethyl)-4-(5-methoxy-2-methylphenyl)-1,2,4-triazol-3-yl]butane-2-sulfonamide?
The canonical SMILES for (2S,3R)-3-(5-chloropyrimidin-2-yl)-N-[5-(methoxymethyl)-4-(5-methoxy-2-methylphenyl)-1,2,4-triazol-3-yl]butane-2-sulfonamide is COCc1nnc(NS(=O)(=O)[C@@H](C)[C@H](C)c2ncc(Cl)cn2)n1-c1cc(OC)ccc1C.
What is the InChIKey of (2S,3R)-3-(5-chloropyrimidin-2-yl)-N-[5-(methoxymethyl)-4-(5-methoxy-2-methylphenyl)-1,2,4-triazol-3-yl]butane-2-sulfonamide?
The InChIKey is VWQTUJJDRFUOCK-KBPBESRZSA-N. The full InChI is InChI=1S/C20H25ClN6O4S/c1-12-6-7-16(31-5)8-17(12)27-18(11-30-4)24-25-20(27)26-32(28,29)14(3)13(2)19-22-9-15(21)10-23-19/h6-10,13-14H,11H2,1-5H3,(H,25,26)/t13-,14-/m0/s1.
What are the key properties of (2S,3R)-3-(5-chloropyrimidin-2-yl)-N-[5-(methoxymethyl)-4-(5-methoxy-2-methylphenyl)-1,2,4-triazol-3-yl]butane-2-sulfonamide?
(2S,3R)-3-(5-chloropyrimidin-2-yl)-N-[5-(methoxymethyl)-4-(5-methoxy-2-methylphenyl)-1,2,4-triazol-3-yl]butane-2-sulfonamide has a molecular weight of 480.98 g/mol, XLogP of 3.11, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R)-3-(5-chloropyrimidin-2-yl)-N-[5-(methoxymethyl)-4-(5-methoxy-2-methylphenyl)-1,2,4-triazol-3-yl]butane-2-sulfonamide is sourced from PubChem (CID 142353772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).