3-chloro-4-fluoro-N-[4-[[6-[1-(2-pyrrolidin-1-ylethyl)indol-5-yl]pyrimidin-4-yl]amino]phenyl]benzenesulfonamide

C30H28ClFN6O2S — CID 69135683

IUPAC3-chloro-4-fluoro-N-[4-[[6-[1-(2-pyrrolidin-1-ylethyl)indol-5-yl]pyrimidin-4-yl]amino]phenyl]benzenesulfonamide
SMILESO=S(=O)(Nc1ccc(Nc2cc(-c3ccc4c(ccn4CCN4CCCC4)c3)ncn2)cc1)c1ccc(F)c(Cl)c1
InChIInChI=1S/C30H28ClFN6O2S/c31-26-18-25(8-9-27(26)32)41(39,40)36-24-6-4-23(5-7-24)35-30-19-28(33-20-34-30)21-3-10-29-22(17-21)11-14-38(29)16-15-37-12-1-2-13-37/h3-11,14,17-20,36H,1-2,12-13,15-16H2,(H,33,34,35)
InChIKeyYHOILASJUHRFKI-UHFFFAOYSA-N
MW591.11 g/mol
LogP6.53
Rot. Bonds9

About 3-chloro-4-fluoro-N-[4-[[6-[1-(2-pyrrolidin-1-ylethyl)indol-5-yl]pyrimidin-4-yl]amino]phenyl]benzenesulfonamide

3-chloro-4-fluoro-N-[4-[[6-[1-(2-pyrrolidin-1-ylethyl)indol-5-yl]pyrimidin-4-yl]amino]phenyl]benzenesulfonamide (PubChem CID 69135683) has the molecular formula C30H28ClFN6O2S and a molecular weight of 591.11 g/mol. Its IUPAC name is 3-chloro-4-fluoro-N-[4-[[6-[1-(2-pyrrolidin-1-ylethyl)indol-5-yl]pyrimidin-4-yl]amino]phenyl]benzenesulfonamide.

Molecular Properties

Compound Name3-chloro-4-fluoro-N-[4-[[6-[1-(2-pyrrolidin-1-ylethyl)indol-5-yl]pyrimidin-4-yl]amino]phenyl]benzenesulfonamide
PubChem CID69135683
Molecular FormulaC30H28ClFN6O2S
Molecular Weight591.11 g/mol
Exact Mass590.17
IUPAC Name3-chloro-4-fluoro-N-[4-[[6-[1-(2-pyrrolidin-1-ylethyl)indol-5-yl]pyrimidin-4-yl]amino]phenyl]benzenesulfonamide
SMILESO=S(=O)(Nc1ccc(Nc2cc(-c3ccc4c(ccn4CCN4CCCC4)c3)ncn2)cc1)c1ccc(F)c(Cl)c1
InChIInChI=1S/C30H28ClFN6O2S/c31-26-18-25(8-9-27(26)32)41(39,40)36-24-6-4-23(5-7-24)35-30-19-28(33-20-34-30)21-3-10-29-22(17-21)11-14-38(29)16-15-37-12-1-2-13-37/h3-11,14,17-20,36H,1-2,12-13,15-16H2,(H,33,34,35)
InChIKeyYHOILASJUHRFKI-UHFFFAOYSA-N
XLogP6.53
TPSA92.15 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500591.11
LogP ≤ 56.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-chloro-4-fluoro-N-[4-[[6-[1-(2-pyrrolidin-1-ylethyl)indol-5-yl]pyrimidin-4-yl]amino]phenyl]benzenesulfonamide?
The IUPAC name of 3-chloro-4-fluoro-N-[4-[[6-[1-(2-pyrrolidin-1-ylethyl)indol-5-yl]pyrimidin-4-yl]amino]phenyl]benzenesulfonamide (CID 69135683) is 3-chloro-4-fluoro-N-[4-[[6-[1-(2-pyrrolidin-1-ylethyl)indol-5-yl]pyrimidin-4-yl]amino]phenyl]benzenesulfonamide.
What is the SMILES notation for 3-chloro-4-fluoro-N-[4-[[6-[1-(2-pyrrolidin-1-ylethyl)indol-5-yl]pyrimidin-4-yl]amino]phenyl]benzenesulfonamide?
The canonical SMILES for 3-chloro-4-fluoro-N-[4-[[6-[1-(2-pyrrolidin-1-ylethyl)indol-5-yl]pyrimidin-4-yl]amino]phenyl]benzenesulfonamide is O=S(=O)(Nc1ccc(Nc2cc(-c3ccc4c(ccn4CCN4CCCC4)c3)ncn2)cc1)c1ccc(F)c(Cl)c1.
What is the InChIKey of 3-chloro-4-fluoro-N-[4-[[6-[1-(2-pyrrolidin-1-ylethyl)indol-5-yl]pyrimidin-4-yl]amino]phenyl]benzenesulfonamide?
The InChIKey is YHOILASJUHRFKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H28ClFN6O2S/c31-26-18-25(8-9-27(26)32)41(39,40)36-24-6-4-23(5-7-24)35-30-19-28(33-20-34-30)21-3-10-29-22(17-21)11-14-38(29)16-15-37-12-1-2-13-37/h3-11,14,17-20,36H,1-2,12-13,15-16H2,(H,33,34,35).
What are the key properties of 3-chloro-4-fluoro-N-[4-[[6-[1-(2-pyrrolidin-1-ylethyl)indol-5-yl]pyrimidin-4-yl]amino]phenyl]benzenesulfonamide?
3-chloro-4-fluoro-N-[4-[[6-[1-(2-pyrrolidin-1-ylethyl)indol-5-yl]pyrimidin-4-yl]amino]phenyl]benzenesulfonamide has a molecular weight of 591.11 g/mol, XLogP of 6.53, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-4-fluoro-N-[4-[[6-[1-(2-pyrrolidin-1-ylethyl)indol-5-yl]pyrimidin-4-yl]amino]phenyl]benzenesulfonamide is sourced from PubChem (CID 69135683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).