N-[4-[[4-[4-[(1,1-dioxothiolan-3-yl)methoxy]indol-1-yl]pyrimidin-2-yl]amino]cyclohexyl]methanesulfonamide

C24H31N5O5S2 — CID 71655707

IUPACN-[4-[[4-[4-[(1,1-dioxothiolan-3-yl)methoxy]indol-1-yl]pyrimidin-2-yl]amino]cyclohexyl]methanesulfonamide
SMILESCS(=O)(=O)NC1CCC(Nc2nccc(-n3ccc4c(OCC5CCS(=O)(=O)C5)cccc43)n2)CC1
InChIInChI=1S/C24H31N5O5S2/c1-35(30,31)28-19-7-5-18(6-8-19)26-24-25-12-9-23(27-24)29-13-10-20-21(29)3-2-4-22(20)34-15-17-11-14-36(32,33)16-17/h2-4,9-10,12-13,17-19,28H,5-8,11,14-16H2,1H3,(H,25,26,27)
InChIKeyAHYIIKWTYMCFNB-UHFFFAOYSA-N
MW533.68 g/mol
LogP2.51
Rot. Bonds8

About N-[4-[[4-[4-[(1,1-dioxothiolan-3-yl)methoxy]indol-1-yl]pyrimidin-2-yl]amino]cyclohexyl]methanesulfonamide

N-[4-[[4-[4-[(1,1-dioxothiolan-3-yl)methoxy]indol-1-yl]pyrimidin-2-yl]amino]cyclohexyl]methanesulfonamide (PubChem CID 71655707) has the molecular formula C24H31N5O5S2 and a molecular weight of 533.68 g/mol. Its IUPAC name is N-[4-[[4-[4-[(1,1-dioxothiolan-3-yl)methoxy]indol-1-yl]pyrimidin-2-yl]amino]cyclohexyl]methanesulfonamide.

Molecular Properties

Compound NameN-[4-[[4-[4-[(1,1-dioxothiolan-3-yl)methoxy]indol-1-yl]pyrimidin-2-yl]amino]cyclohexyl]methanesulfonamide
PubChem CID71655707
Molecular FormulaC24H31N5O5S2
Molecular Weight533.68 g/mol
Exact Mass533.18
IUPAC NameN-[4-[[4-[4-[(1,1-dioxothiolan-3-yl)methoxy]indol-1-yl]pyrimidin-2-yl]amino]cyclohexyl]methanesulfonamide
SMILESCS(=O)(=O)NC1CCC(Nc2nccc(-n3ccc4c(OCC5CCS(=O)(=O)C5)cccc43)n2)CC1
InChIInChI=1S/C24H31N5O5S2/c1-35(30,31)28-19-7-5-18(6-8-19)26-24-25-12-9-23(27-24)29-13-10-20-21(29)3-2-4-22(20)34-15-17-11-14-36(32,33)16-17/h2-4,9-10,12-13,17-19,28H,5-8,11,14-16H2,1H3,(H,25,26,27)
InChIKeyAHYIIKWTYMCFNB-UHFFFAOYSA-N
XLogP2.51
TPSA132.28 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500533.68
LogP ≤ 52.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of N-[4-[[4-[4-[(1,1-dioxothiolan-3-yl)methoxy]indol-1-yl]pyrimidin-2-yl]amino]cyclohexyl]methanesulfonamide?
The IUPAC name of N-[4-[[4-[4-[(1,1-dioxothiolan-3-yl)methoxy]indol-1-yl]pyrimidin-2-yl]amino]cyclohexyl]methanesulfonamide (CID 71655707) is N-[4-[[4-[4-[(1,1-dioxothiolan-3-yl)methoxy]indol-1-yl]pyrimidin-2-yl]amino]cyclohexyl]methanesulfonamide.
What is the SMILES notation for N-[4-[[4-[4-[(1,1-dioxothiolan-3-yl)methoxy]indol-1-yl]pyrimidin-2-yl]amino]cyclohexyl]methanesulfonamide?
The canonical SMILES for N-[4-[[4-[4-[(1,1-dioxothiolan-3-yl)methoxy]indol-1-yl]pyrimidin-2-yl]amino]cyclohexyl]methanesulfonamide is CS(=O)(=O)NC1CCC(Nc2nccc(-n3ccc4c(OCC5CCS(=O)(=O)C5)cccc43)n2)CC1.
What is the InChIKey of N-[4-[[4-[4-[(1,1-dioxothiolan-3-yl)methoxy]indol-1-yl]pyrimidin-2-yl]amino]cyclohexyl]methanesulfonamide?
The InChIKey is AHYIIKWTYMCFNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H31N5O5S2/c1-35(30,31)28-19-7-5-18(6-8-19)26-24-25-12-9-23(27-24)29-13-10-20-21(29)3-2-4-22(20)34-15-17-11-14-36(32,33)16-17/h2-4,9-10,12-13,17-19,28H,5-8,11,14-16H2,1H3,(H,25,26,27).
What are the key properties of N-[4-[[4-[4-[(1,1-dioxothiolan-3-yl)methoxy]indol-1-yl]pyrimidin-2-yl]amino]cyclohexyl]methanesulfonamide?
N-[4-[[4-[4-[(1,1-dioxothiolan-3-yl)methoxy]indol-1-yl]pyrimidin-2-yl]amino]cyclohexyl]methanesulfonamide has a molecular weight of 533.68 g/mol, XLogP of 2.51, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[[4-[4-[(1,1-dioxothiolan-3-yl)methoxy]indol-1-yl]pyrimidin-2-yl]amino]cyclohexyl]methanesulfonamide is sourced from PubChem (CID 71655707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).