3-N-[4-[1-(benzenesulfonyl)indol-3-yl]-5-chloropyrimidin-2-yl]-5,5-difluorocyclohexane-1,3-diamine

C24H22ClF2N5O2S — CID 118025384

IUPAC3-N-[4-[1-(benzenesulfonyl)indol-3-yl]-5-chloropyrimidin-2-yl]-5,5-difluorocyclohexane-1,3-diamine
SMILESNC1CC(Nc2ncc(Cl)c(-c3cn(S(=O)(=O)c4ccccc4)c4ccccc34)n2)CC(F)(F)C1
InChIInChI=1S/C24H22ClF2N5O2S/c25-20-13-29-23(30-16-10-15(28)11-24(26,27)12-16)31-22(20)19-14-32(21-9-5-4-8-18(19)21)35(33,34)17-6-2-1-3-7-17/h1-9,13-16H,10-12,28H2,(H,29,30,31)
InChIKeyUAGUBXDLHDDKHV-UHFFFAOYSA-N
MW517.99 g/mol
LogP4.92
Rot. Bonds5

About 3-N-[4-[1-(benzenesulfonyl)indol-3-yl]-5-chloropyrimidin-2-yl]-5,5-difluorocyclohexane-1,3-diamine

3-N-[4-[1-(benzenesulfonyl)indol-3-yl]-5-chloropyrimidin-2-yl]-5,5-difluorocyclohexane-1,3-diamine (PubChem CID 118025384) has the molecular formula C24H22ClF2N5O2S and a molecular weight of 517.99 g/mol. Its IUPAC name is 3-N-[4-[1-(benzenesulfonyl)indol-3-yl]-5-chloropyrimidin-2-yl]-5,5-difluorocyclohexane-1,3-diamine.

Molecular Properties

Compound Name3-N-[4-[1-(benzenesulfonyl)indol-3-yl]-5-chloropyrimidin-2-yl]-5,5-difluorocyclohexane-1,3-diamine
PubChem CID118025384
Molecular FormulaC24H22ClF2N5O2S
Molecular Weight517.99 g/mol
Exact Mass517.12
IUPAC Name3-N-[4-[1-(benzenesulfonyl)indol-3-yl]-5-chloropyrimidin-2-yl]-5,5-difluorocyclohexane-1,3-diamine
SMILESNC1CC(Nc2ncc(Cl)c(-c3cn(S(=O)(=O)c4ccccc4)c4ccccc34)n2)CC(F)(F)C1
InChIInChI=1S/C24H22ClF2N5O2S/c25-20-13-29-23(30-16-10-15(28)11-24(26,27)12-16)31-22(20)19-14-32(21-9-5-4-8-18(19)21)35(33,34)17-6-2-1-3-7-17/h1-9,13-16H,10-12,28H2,(H,29,30,31)
InChIKeyUAGUBXDLHDDKHV-UHFFFAOYSA-N
XLogP4.92
TPSA102.90 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500517.99
LogP ≤ 54.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-N-[4-[1-(benzenesulfonyl)indol-3-yl]-5-chloropyrimidin-2-yl]-5,5-difluorocyclohexane-1,3-diamine?
The IUPAC name of 3-N-[4-[1-(benzenesulfonyl)indol-3-yl]-5-chloropyrimidin-2-yl]-5,5-difluorocyclohexane-1,3-diamine (CID 118025384) is 3-N-[4-[1-(benzenesulfonyl)indol-3-yl]-5-chloropyrimidin-2-yl]-5,5-difluorocyclohexane-1,3-diamine.
What is the SMILES notation for 3-N-[4-[1-(benzenesulfonyl)indol-3-yl]-5-chloropyrimidin-2-yl]-5,5-difluorocyclohexane-1,3-diamine?
The canonical SMILES for 3-N-[4-[1-(benzenesulfonyl)indol-3-yl]-5-chloropyrimidin-2-yl]-5,5-difluorocyclohexane-1,3-diamine is NC1CC(Nc2ncc(Cl)c(-c3cn(S(=O)(=O)c4ccccc4)c4ccccc34)n2)CC(F)(F)C1.
What is the InChIKey of 3-N-[4-[1-(benzenesulfonyl)indol-3-yl]-5-chloropyrimidin-2-yl]-5,5-difluorocyclohexane-1,3-diamine?
The InChIKey is UAGUBXDLHDDKHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22ClF2N5O2S/c25-20-13-29-23(30-16-10-15(28)11-24(26,27)12-16)31-22(20)19-14-32(21-9-5-4-8-18(19)21)35(33,34)17-6-2-1-3-7-17/h1-9,13-16H,10-12,28H2,(H,29,30,31).
What are the key properties of 3-N-[4-[1-(benzenesulfonyl)indol-3-yl]-5-chloropyrimidin-2-yl]-5,5-difluorocyclohexane-1,3-diamine?
3-N-[4-[1-(benzenesulfonyl)indol-3-yl]-5-chloropyrimidin-2-yl]-5,5-difluorocyclohexane-1,3-diamine has a molecular weight of 517.99 g/mol, XLogP of 4.92, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-N-[4-[1-(benzenesulfonyl)indol-3-yl]-5-chloropyrimidin-2-yl]-5,5-difluorocyclohexane-1,3-diamine is sourced from PubChem (CID 118025384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).