3-[[6-(4-chloroanilino)pyrimidin-4-yl]amino]-4-(3,3-difluoropyrrolidin-1-yl)-N-methylbenzenesulfonamide

C21H21ClF2N6O2S — CID 71138857

IUPAC3-[[6-(4-chloroanilino)pyrimidin-4-yl]amino]-4-(3,3-difluoropyrrolidin-1-yl)-N-methylbenzenesulfonamide
SMILESCNS(=O)(=O)c1ccc(N2CCC(F)(F)C2)c(Nc2cc(Nc3ccc(Cl)cc3)ncn2)c1
InChIInChI=1S/C21H21ClF2N6O2S/c1-25-33(31,32)16-6-7-18(30-9-8-21(23,24)12-30)17(10-16)29-20-11-19(26-13-27-20)28-15-4-2-14(22)3-5-15/h2-7,10-11,13,25H,8-9,12H2,1H3,(H2,26,27,28,29)
InChIKeyPKSHLLDOWQDSGU-UHFFFAOYSA-N
MW494.96 g/mol
LogP4.37
Rot. Bonds7

About 3-[[6-(4-chloroanilino)pyrimidin-4-yl]amino]-4-(3,3-difluoropyrrolidin-1-yl)-N-methylbenzenesulfonamide

3-[[6-(4-chloroanilino)pyrimidin-4-yl]amino]-4-(3,3-difluoropyrrolidin-1-yl)-N-methylbenzenesulfonamide (PubChem CID 71138857) has the molecular formula C21H21ClF2N6O2S and a molecular weight of 494.96 g/mol. Its IUPAC name is 3-[[6-(4-chloroanilino)pyrimidin-4-yl]amino]-4-(3,3-difluoropyrrolidin-1-yl)-N-methylbenzenesulfonamide.

Molecular Properties

Compound Name3-[[6-(4-chloroanilino)pyrimidin-4-yl]amino]-4-(3,3-difluoropyrrolidin-1-yl)-N-methylbenzenesulfonamide
PubChem CID71138857
Molecular FormulaC21H21ClF2N6O2S
Molecular Weight494.96 g/mol
Exact Mass494.11
IUPAC Name3-[[6-(4-chloroanilino)pyrimidin-4-yl]amino]-4-(3,3-difluoropyrrolidin-1-yl)-N-methylbenzenesulfonamide
SMILESCNS(=O)(=O)c1ccc(N2CCC(F)(F)C2)c(Nc2cc(Nc3ccc(Cl)cc3)ncn2)c1
InChIInChI=1S/C21H21ClF2N6O2S/c1-25-33(31,32)16-6-7-18(30-9-8-21(23,24)12-30)17(10-16)29-20-11-19(26-13-27-20)28-15-4-2-14(22)3-5-15/h2-7,10-11,13,25H,8-9,12H2,1H3,(H2,26,27,28,29)
InChIKeyPKSHLLDOWQDSGU-UHFFFAOYSA-N
XLogP4.37
TPSA99.25 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.96
LogP ≤ 54.37
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-[[6-(4-chloroanilino)pyrimidin-4-yl]amino]-4-(3,3-difluoropyrrolidin-1-yl)-N-methylbenzenesulfonamide?
The IUPAC name of 3-[[6-(4-chloroanilino)pyrimidin-4-yl]amino]-4-(3,3-difluoropyrrolidin-1-yl)-N-methylbenzenesulfonamide (CID 71138857) is 3-[[6-(4-chloroanilino)pyrimidin-4-yl]amino]-4-(3,3-difluoropyrrolidin-1-yl)-N-methylbenzenesulfonamide.
What is the SMILES notation for 3-[[6-(4-chloroanilino)pyrimidin-4-yl]amino]-4-(3,3-difluoropyrrolidin-1-yl)-N-methylbenzenesulfonamide?
The canonical SMILES for 3-[[6-(4-chloroanilino)pyrimidin-4-yl]amino]-4-(3,3-difluoropyrrolidin-1-yl)-N-methylbenzenesulfonamide is CNS(=O)(=O)c1ccc(N2CCC(F)(F)C2)c(Nc2cc(Nc3ccc(Cl)cc3)ncn2)c1.
What is the InChIKey of 3-[[6-(4-chloroanilino)pyrimidin-4-yl]amino]-4-(3,3-difluoropyrrolidin-1-yl)-N-methylbenzenesulfonamide?
The InChIKey is PKSHLLDOWQDSGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21ClF2N6O2S/c1-25-33(31,32)16-6-7-18(30-9-8-21(23,24)12-30)17(10-16)29-20-11-19(26-13-27-20)28-15-4-2-14(22)3-5-15/h2-7,10-11,13,25H,8-9,12H2,1H3,(H2,26,27,28,29).
What are the key properties of 3-[[6-(4-chloroanilino)pyrimidin-4-yl]amino]-4-(3,3-difluoropyrrolidin-1-yl)-N-methylbenzenesulfonamide?
3-[[6-(4-chloroanilino)pyrimidin-4-yl]amino]-4-(3,3-difluoropyrrolidin-1-yl)-N-methylbenzenesulfonamide has a molecular weight of 494.96 g/mol, XLogP of 4.37, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[6-(4-chloroanilino)pyrimidin-4-yl]amino]-4-(3,3-difluoropyrrolidin-1-yl)-N-methylbenzenesulfonamide is sourced from PubChem (CID 71138857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).