2-chloro-N-[2-(dimethylamino)ethyl]-4-[[4-(3-fluoro-4-methoxyphenyl)pyrimidin-2-yl]amino]benzenesulfonamide

C21H23ClFN5O3S — CID 68675210

IUPAC2-chloro-N-[2-(dimethylamino)ethyl]-4-[[4-(3-fluoro-4-methoxyphenyl)pyrimidin-2-yl]amino]benzenesulfonamide
SMILESCOc1ccc(-c2ccnc(Nc3ccc(S(=O)(=O)NCCN(C)C)c(Cl)c3)n2)cc1F
InChIInChI=1S/C21H23ClFN5O3S/c1-28(2)11-10-25-32(29,30)20-7-5-15(13-16(20)22)26-21-24-9-8-18(27-21)14-4-6-19(31-3)17(23)12-14/h4-9,12-13,25H,10-11H2,1-3H3,(H,24,26,27)
InChIKeyPPKVGCDZEQCOBW-UHFFFAOYSA-N
MW479.97 g/mol
LogP3.53
Rot. Bonds9

About 2-chloro-N-[2-(dimethylamino)ethyl]-4-[[4-(3-fluoro-4-methoxyphenyl)pyrimidin-2-yl]amino]benzenesulfonamide

2-chloro-N-[2-(dimethylamino)ethyl]-4-[[4-(3-fluoro-4-methoxyphenyl)pyrimidin-2-yl]amino]benzenesulfonamide (PubChem CID 68675210) has the molecular formula C21H23ClFN5O3S and a molecular weight of 479.97 g/mol. Its IUPAC name is 2-chloro-N-[2-(dimethylamino)ethyl]-4-[[4-(3-fluoro-4-methoxyphenyl)pyrimidin-2-yl]amino]benzenesulfonamide.

Molecular Properties

Compound Name2-chloro-N-[2-(dimethylamino)ethyl]-4-[[4-(3-fluoro-4-methoxyphenyl)pyrimidin-2-yl]amino]benzenesulfonamide
PubChem CID68675210
Molecular FormulaC21H23ClFN5O3S
Molecular Weight479.97 g/mol
Exact Mass479.12
IUPAC Name2-chloro-N-[2-(dimethylamino)ethyl]-4-[[4-(3-fluoro-4-methoxyphenyl)pyrimidin-2-yl]amino]benzenesulfonamide
SMILESCOc1ccc(-c2ccnc(Nc3ccc(S(=O)(=O)NCCN(C)C)c(Cl)c3)n2)cc1F
InChIInChI=1S/C21H23ClFN5O3S/c1-28(2)11-10-25-32(29,30)20-7-5-15(13-16(20)22)26-21-24-9-8-18(27-21)14-4-6-19(31-3)17(23)12-14/h4-9,12-13,25H,10-11H2,1-3H3,(H,24,26,27)
InChIKeyPPKVGCDZEQCOBW-UHFFFAOYSA-N
XLogP3.53
TPSA96.45 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.97
LogP ≤ 53.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-[2-(dimethylamino)ethyl]-4-[[4-(3-fluoro-4-methoxyphenyl)pyrimidin-2-yl]amino]benzenesulfonamide?
The IUPAC name of 2-chloro-N-[2-(dimethylamino)ethyl]-4-[[4-(3-fluoro-4-methoxyphenyl)pyrimidin-2-yl]amino]benzenesulfonamide (CID 68675210) is 2-chloro-N-[2-(dimethylamino)ethyl]-4-[[4-(3-fluoro-4-methoxyphenyl)pyrimidin-2-yl]amino]benzenesulfonamide.
What is the SMILES notation for 2-chloro-N-[2-(dimethylamino)ethyl]-4-[[4-(3-fluoro-4-methoxyphenyl)pyrimidin-2-yl]amino]benzenesulfonamide?
The canonical SMILES for 2-chloro-N-[2-(dimethylamino)ethyl]-4-[[4-(3-fluoro-4-methoxyphenyl)pyrimidin-2-yl]amino]benzenesulfonamide is COc1ccc(-c2ccnc(Nc3ccc(S(=O)(=O)NCCN(C)C)c(Cl)c3)n2)cc1F.
What is the InChIKey of 2-chloro-N-[2-(dimethylamino)ethyl]-4-[[4-(3-fluoro-4-methoxyphenyl)pyrimidin-2-yl]amino]benzenesulfonamide?
The InChIKey is PPKVGCDZEQCOBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23ClFN5O3S/c1-28(2)11-10-25-32(29,30)20-7-5-15(13-16(20)22)26-21-24-9-8-18(27-21)14-4-6-19(31-3)17(23)12-14/h4-9,12-13,25H,10-11H2,1-3H3,(H,24,26,27).
What are the key properties of 2-chloro-N-[2-(dimethylamino)ethyl]-4-[[4-(3-fluoro-4-methoxyphenyl)pyrimidin-2-yl]amino]benzenesulfonamide?
2-chloro-N-[2-(dimethylamino)ethyl]-4-[[4-(3-fluoro-4-methoxyphenyl)pyrimidin-2-yl]amino]benzenesulfonamide has a molecular weight of 479.97 g/mol, XLogP of 3.53, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-[2-(dimethylamino)ethyl]-4-[[4-(3-fluoro-4-methoxyphenyl)pyrimidin-2-yl]amino]benzenesulfonamide is sourced from PubChem (CID 68675210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).