(2R)-2-[4-amino-5-(benzenesulfonyl)pyrimidin-2-yl]sulfanyl-N-(4-methoxyphenyl)butanamide

C21H22N4O4S2 — CID 40952344

IUPAC(2R)-2-[4-amino-5-(benzenesulfonyl)pyrimidin-2-yl]sulfanyl-N-(4-methoxyphenyl)butanamide
SMILESCC[C@@H](Sc1ncc(S(=O)(=O)c2ccccc2)c(N)n1)C(=O)Nc1ccc(OC)cc1
InChIInChI=1S/C21H22N4O4S2/c1-3-17(20(26)24-14-9-11-15(29-2)12-10-14)30-21-23-13-18(19(22)25-21)31(27,28)16-7-5-4-6-8-16/h4-13,17H,3H2,1-2H3,(H,24,26)(H2,22,23,25)/t17-/m1/s1
InChIKeyBEAPJUYLTNNOLU-QGZVFWFLSA-N
MW458.57 g/mol
LogP3.41
Rot. Bonds8

About (2R)-2-[4-amino-5-(benzenesulfonyl)pyrimidin-2-yl]sulfanyl-N-(4-methoxyphenyl)butanamide

(2R)-2-[4-amino-5-(benzenesulfonyl)pyrimidin-2-yl]sulfanyl-N-(4-methoxyphenyl)butanamide (PubChem CID 40952344) has the molecular formula C21H22N4O4S2 and a molecular weight of 458.57 g/mol. Its IUPAC name is (2R)-2-[4-amino-5-(benzenesulfonyl)pyrimidin-2-yl]sulfanyl-N-(4-methoxyphenyl)butanamide.

Molecular Properties

Compound Name(2R)-2-[4-amino-5-(benzenesulfonyl)pyrimidin-2-yl]sulfanyl-N-(4-methoxyphenyl)butanamide
PubChem CID40952344
Molecular FormulaC21H22N4O4S2
Molecular Weight458.57 g/mol
Exact Mass458.11
IUPAC Name(2R)-2-[4-amino-5-(benzenesulfonyl)pyrimidin-2-yl]sulfanyl-N-(4-methoxyphenyl)butanamide
SMILESCC[C@@H](Sc1ncc(S(=O)(=O)c2ccccc2)c(N)n1)C(=O)Nc1ccc(OC)cc1
InChIInChI=1S/C21H22N4O4S2/c1-3-17(20(26)24-14-9-11-15(29-2)12-10-14)30-21-23-13-18(19(22)25-21)31(27,28)16-7-5-4-6-8-16/h4-13,17H,3H2,1-2H3,(H,24,26)(H2,22,23,25)/t17-/m1/s1
InChIKeyBEAPJUYLTNNOLU-QGZVFWFLSA-N
XLogP3.41
TPSA124.27 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.57
LogP ≤ 53.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

(2R)-2-[4-amino-5-(4-propan-2-ylphenyl)sulfonylpyrimidin-2-yl]sulfanyl-N-(4-ethylphenyl)butanamide
CID 40952355
ethyl 4-amino-2-[(2R)-1-anilino-1-oxobutan-2-yl]sulfanylpyrimidine-5-carboxylate
CID 7346109
2-[4-amino-5-(benzenesulfonyl)pyrimidin-2-yl]sulfanyl-N-(2,4-dimethoxyphenyl)acetamide
CID 16832896
ethyl 4-amino-2-[(2S)-1-(3,5-dimethoxyanilino)-1-oxobutan-2-yl]sulfanylpyrimidine-5-carboxylate
CID 92742761
(2R)-2-[[5-(3,4-dimethylphenyl)sulfonyl-6-oxo-1H-pyrimidin-2-yl]sulfanyl]-N-(4-methoxyphenyl)butanamide
CID 92667354
(2S)-2-[(4,6-diamino-1,3,5-triazin-2-yl)sulfanyl]-N-phenylbutanamide
CID 41176312
ethyl 4-amino-2-[(2S)-1-oxo-1-(4-propan-2-ylanilino)butan-2-yl]sulfanylpyrimidine-5-carboxylate
CID 92742717
ethyl 4-amino-2-[1-oxo-1-(4-propan-2-ylanilino)butan-2-yl]sulfanylpyrimidine-5-carboxylate
CID 50758211
ethyl 4-amino-2-[1-(4-fluoroanilino)-1-oxobutan-2-yl]sulfanylpyrimidine-5-carboxylate
CID 50758224
2-[4-amino-5-(4-propan-2-ylphenyl)sulfonylpyrimidin-2-yl]sulfanyl-N-phenylacetamide
CID 16832924
2-(3-aminophenyl)sulfanyl-N-(4-methoxyphenyl)butanamide
CID 18894350
ethyl 4-amino-2-[1-(2-methoxyanilino)-1-oxobutan-2-yl]sulfanylpyrimidine-5-carboxylate
CID 50758202

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[4-amino-5-(benzenesulfonyl)pyrimidin-2-yl]sulfanyl-N-(4-methoxyphenyl)butanamide?
The IUPAC name of (2R)-2-[4-amino-5-(benzenesulfonyl)pyrimidin-2-yl]sulfanyl-N-(4-methoxyphenyl)butanamide (CID 40952344) is (2R)-2-[4-amino-5-(benzenesulfonyl)pyrimidin-2-yl]sulfanyl-N-(4-methoxyphenyl)butanamide.
What is the SMILES notation for (2R)-2-[4-amino-5-(benzenesulfonyl)pyrimidin-2-yl]sulfanyl-N-(4-methoxyphenyl)butanamide?
The canonical SMILES for (2R)-2-[4-amino-5-(benzenesulfonyl)pyrimidin-2-yl]sulfanyl-N-(4-methoxyphenyl)butanamide is CC[C@@H](Sc1ncc(S(=O)(=O)c2ccccc2)c(N)n1)C(=O)Nc1ccc(OC)cc1.
What is the InChIKey of (2R)-2-[4-amino-5-(benzenesulfonyl)pyrimidin-2-yl]sulfanyl-N-(4-methoxyphenyl)butanamide?
The InChIKey is BEAPJUYLTNNOLU-QGZVFWFLSA-N. The full InChI is InChI=1S/C21H22N4O4S2/c1-3-17(20(26)24-14-9-11-15(29-2)12-10-14)30-21-23-13-18(19(22)25-21)31(27,28)16-7-5-4-6-8-16/h4-13,17H,3H2,1-2H3,(H,24,26)(H2,22,23,25)/t17-/m1/s1.
What are the key properties of (2R)-2-[4-amino-5-(benzenesulfonyl)pyrimidin-2-yl]sulfanyl-N-(4-methoxyphenyl)butanamide?
(2R)-2-[4-amino-5-(benzenesulfonyl)pyrimidin-2-yl]sulfanyl-N-(4-methoxyphenyl)butanamide has a molecular weight of 458.57 g/mol, XLogP of 3.41, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[4-amino-5-(benzenesulfonyl)pyrimidin-2-yl]sulfanyl-N-(4-methoxyphenyl)butanamide is sourced from PubChem (CID 40952344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).