4-[(2S)-1-(benzenesulfonyl)pyrrolidin-2-yl]-5-(3-chlorophenyl)-N,N-dimethylpyrimidin-2-amine

C22H23ClN4O2S — CID 92616128

IUPAC4-[(2S)-1-(benzenesulfonyl)pyrrolidin-2-yl]-5-(3-chlorophenyl)-N,N-dimethylpyrimidin-2-amine
SMILESCN(C)c1ncc(-c2cccc(Cl)c2)c([C@@H]2CCCN2S(=O)(=O)c2ccccc2)n1
InChIInChI=1S/C22H23ClN4O2S/c1-26(2)22-24-15-19(16-8-6-9-17(23)14-16)21(25-22)20-12-7-13-27(20)30(28,29)18-10-4-3-5-11-18/h3-6,8-11,14-15,20H,7,12-13H2,1-2H3/t20-/m0/s1
InChIKeyZKXHIFIGUMMUKE-FQEVSTJZSA-N
MW442.97 g/mol
LogP4.39
Rot. Bonds5

About 4-[(2S)-1-(benzenesulfonyl)pyrrolidin-2-yl]-5-(3-chlorophenyl)-N,N-dimethylpyrimidin-2-amine

4-[(2S)-1-(benzenesulfonyl)pyrrolidin-2-yl]-5-(3-chlorophenyl)-N,N-dimethylpyrimidin-2-amine (PubChem CID 92616128) has the molecular formula C22H23ClN4O2S and a molecular weight of 442.97 g/mol. Its IUPAC name is 4-[(2S)-1-(benzenesulfonyl)pyrrolidin-2-yl]-5-(3-chlorophenyl)-N,N-dimethylpyrimidin-2-amine.

Molecular Properties

Compound Name4-[(2S)-1-(benzenesulfonyl)pyrrolidin-2-yl]-5-(3-chlorophenyl)-N,N-dimethylpyrimidin-2-amine
PubChem CID92616128
Molecular FormulaC22H23ClN4O2S
Molecular Weight442.97 g/mol
Exact Mass442.12
IUPAC Name4-[(2S)-1-(benzenesulfonyl)pyrrolidin-2-yl]-5-(3-chlorophenyl)-N,N-dimethylpyrimidin-2-amine
SMILESCN(C)c1ncc(-c2cccc(Cl)c2)c([C@@H]2CCCN2S(=O)(=O)c2ccccc2)n1
InChIInChI=1S/C22H23ClN4O2S/c1-26(2)22-24-15-19(16-8-6-9-17(23)14-16)21(25-22)20-12-7-13-27(20)30(28,29)18-10-4-3-5-11-18/h3-6,8-11,14-15,20H,7,12-13H2,1-2H3/t20-/m0/s1
InChIKeyZKXHIFIGUMMUKE-FQEVSTJZSA-N
XLogP4.39
TPSA66.40 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.97
LogP ≤ 54.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

(2R)-2-[5-(3-chlorophenyl)-2-(dimethylamino)pyrimidin-4-yl]-N,N-dimethylpyrrolidine-1-sulfonamide
CID 92616167
1-[(2R)-2-[5-(3-chlorophenyl)-2-(dimethylamino)pyrimidin-4-yl]pyrrolidin-1-yl]-2-(dimethylamino)ethanone
CID 95836572
5-(3-chlorophenyl)-4-(1-ethylsulfonylpiperidin-3-yl)-N,N-dimethylpyrimidin-2-amine
CID 110266454
(2S)-2-[2-(dimethylamino)-5-(3-methoxyphenyl)pyrimidin-4-yl]-N,N-dimethylpyrrolidine-1-sulfonamide
CID 92616194
[(2R)-2-[5-(3-chlorophenyl)-2-(dimethylamino)pyrimidin-4-yl]pyrrolidin-1-yl]-(2,4-dimethyl-1,3-oxazol-5-yl)methanone
CID 92616345
[(2R)-2-[5-(3-chlorophenyl)-2-(dimethylamino)pyrimidin-4-yl]pyrrolidin-1-yl]-(4-methyl-1,3-thiazol-5-yl)methanone
CID 92616367
[(2S)-2-[5-(3-chlorophenyl)-2-(dimethylamino)pyrimidin-4-yl]pyrrolidin-1-yl]-(1,3-dimethylpyrazol-4-yl)methanone
CID 92616092
[2-[5-(3-chlorophenyl)-2-(dimethylamino)pyrimidin-4-yl]pyrrolidin-1-yl]-(1,3-dimethylpyrazol-4-yl)methanone
CID 110266148
1-[(2S)-2-[5-(3-chlorophenyl)-2-(dimethylamino)pyrimidin-4-yl]pyrrolidin-1-yl]-3-morpholin-4-ylpropan-1-one
CID 92616414
[(2R)-2-[5-(3-chlorophenyl)-2-(dimethylamino)pyrimidin-4-yl]pyrrolidin-1-yl]-(4-ethylthiadiazol-5-yl)methanone
CID 92616258
4-[(2S)-1-benzylpyrrolidin-2-yl]-5-(3-fluorophenyl)-N,N-dimethylpyrimidin-2-amine
CID 95836542
[2-[5-(3-chlorophenyl)-2-(dimethylamino)pyrimidin-4-yl]piperidin-1-yl]-(1,5-dimethylpyrazol-4-yl)methanone
CID 110266357

Frequently Asked Questions

What is the IUPAC name of 4-[(2S)-1-(benzenesulfonyl)pyrrolidin-2-yl]-5-(3-chlorophenyl)-N,N-dimethylpyrimidin-2-amine?
The IUPAC name of 4-[(2S)-1-(benzenesulfonyl)pyrrolidin-2-yl]-5-(3-chlorophenyl)-N,N-dimethylpyrimidin-2-amine (CID 92616128) is 4-[(2S)-1-(benzenesulfonyl)pyrrolidin-2-yl]-5-(3-chlorophenyl)-N,N-dimethylpyrimidin-2-amine.
What is the SMILES notation for 4-[(2S)-1-(benzenesulfonyl)pyrrolidin-2-yl]-5-(3-chlorophenyl)-N,N-dimethylpyrimidin-2-amine?
The canonical SMILES for 4-[(2S)-1-(benzenesulfonyl)pyrrolidin-2-yl]-5-(3-chlorophenyl)-N,N-dimethylpyrimidin-2-amine is CN(C)c1ncc(-c2cccc(Cl)c2)c([C@@H]2CCCN2S(=O)(=O)c2ccccc2)n1.
What is the InChIKey of 4-[(2S)-1-(benzenesulfonyl)pyrrolidin-2-yl]-5-(3-chlorophenyl)-N,N-dimethylpyrimidin-2-amine?
The InChIKey is ZKXHIFIGUMMUKE-FQEVSTJZSA-N. The full InChI is InChI=1S/C22H23ClN4O2S/c1-26(2)22-24-15-19(16-8-6-9-17(23)14-16)21(25-22)20-12-7-13-27(20)30(28,29)18-10-4-3-5-11-18/h3-6,8-11,14-15,20H,7,12-13H2,1-2H3/t20-/m0/s1.
What are the key properties of 4-[(2S)-1-(benzenesulfonyl)pyrrolidin-2-yl]-5-(3-chlorophenyl)-N,N-dimethylpyrimidin-2-amine?
4-[(2S)-1-(benzenesulfonyl)pyrrolidin-2-yl]-5-(3-chlorophenyl)-N,N-dimethylpyrimidin-2-amine has a molecular weight of 442.97 g/mol, XLogP of 4.39, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2S)-1-(benzenesulfonyl)pyrrolidin-2-yl]-5-(3-chlorophenyl)-N,N-dimethylpyrimidin-2-amine is sourced from PubChem (CID 92616128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).