N-(1,4-dioxaspiro[4.5]decan-8-yl)-4-[[4-(4-fluoroanilino)pyrimidin-2-yl]amino]-N-(oxolan-2-ylmethyl)benzenesulfonamide

C29H34FN5O5S — CID 69228495

IUPACN-(1,4-dioxaspiro[4.5]decan-8-yl)-4-[[4-(4-fluoroanilino)pyrimidin-2-yl]amino]-N-(oxolan-2-ylmethyl)benzenesulfonamide
SMILESO=S(=O)(c1ccc(Nc2nccc(Nc3ccc(F)cc3)n2)cc1)N(CC1CCCO1)C1CCC2(CC1)OCCO2
InChIInChI=1S/C29H34FN5O5S/c30-21-3-5-22(6-4-21)32-27-13-16-31-28(34-27)33-23-7-9-26(10-8-23)41(36,37)35(20-25-2-1-17-38-25)24-11-14-29(15-12-24)39-18-19-40-29/h3-10,13,16,24-25H,1-2,11-12,14-15,17-20H2,(H2,31,32,33,34)
InChIKeySJSUXMJGGZPYMF-UHFFFAOYSA-N
MW583.69 g/mol
LogP4.96
Rot. Bonds9

About N-(1,4-dioxaspiro[4.5]decan-8-yl)-4-[[4-(4-fluoroanilino)pyrimidin-2-yl]amino]-N-(oxolan-2-ylmethyl)benzenesulfonamide

N-(1,4-dioxaspiro[4.5]decan-8-yl)-4-[[4-(4-fluoroanilino)pyrimidin-2-yl]amino]-N-(oxolan-2-ylmethyl)benzenesulfonamide (PubChem CID 69228495) has the molecular formula C29H34FN5O5S and a molecular weight of 583.69 g/mol. Its IUPAC name is N-(1,4-dioxaspiro[4.5]decan-8-yl)-4-[[4-(4-fluoroanilino)pyrimidin-2-yl]amino]-N-(oxolan-2-ylmethyl)benzenesulfonamide.

Molecular Properties

Compound NameN-(1,4-dioxaspiro[4.5]decan-8-yl)-4-[[4-(4-fluoroanilino)pyrimidin-2-yl]amino]-N-(oxolan-2-ylmethyl)benzenesulfonamide
PubChem CID69228495
Molecular FormulaC29H34FN5O5S
Molecular Weight583.69 g/mol
Exact Mass583.23
IUPAC NameN-(1,4-dioxaspiro[4.5]decan-8-yl)-4-[[4-(4-fluoroanilino)pyrimidin-2-yl]amino]-N-(oxolan-2-ylmethyl)benzenesulfonamide
SMILESO=S(=O)(c1ccc(Nc2nccc(Nc3ccc(F)cc3)n2)cc1)N(CC1CCCO1)C1CCC2(CC1)OCCO2
InChIInChI=1S/C29H34FN5O5S/c30-21-3-5-22(6-4-21)32-27-13-16-31-28(34-27)33-23-7-9-26(10-8-23)41(36,37)35(20-25-2-1-17-38-25)24-11-14-29(15-12-24)39-18-19-40-29/h3-10,13,16,24-25H,1-2,11-12,14-15,17-20H2,(H2,31,32,33,34)
InChIKeySJSUXMJGGZPYMF-UHFFFAOYSA-N
XLogP4.96
TPSA114.91 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500583.69
LogP ≤ 54.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of N-(1,4-dioxaspiro[4.5]decan-8-yl)-4-[[4-(4-fluoroanilino)pyrimidin-2-yl]amino]-N-(oxolan-2-ylmethyl)benzenesulfonamide?
The IUPAC name of N-(1,4-dioxaspiro[4.5]decan-8-yl)-4-[[4-(4-fluoroanilino)pyrimidin-2-yl]amino]-N-(oxolan-2-ylmethyl)benzenesulfonamide (CID 69228495) is N-(1,4-dioxaspiro[4.5]decan-8-yl)-4-[[4-(4-fluoroanilino)pyrimidin-2-yl]amino]-N-(oxolan-2-ylmethyl)benzenesulfonamide.
What is the SMILES notation for N-(1,4-dioxaspiro[4.5]decan-8-yl)-4-[[4-(4-fluoroanilino)pyrimidin-2-yl]amino]-N-(oxolan-2-ylmethyl)benzenesulfonamide?
The canonical SMILES for N-(1,4-dioxaspiro[4.5]decan-8-yl)-4-[[4-(4-fluoroanilino)pyrimidin-2-yl]amino]-N-(oxolan-2-ylmethyl)benzenesulfonamide is O=S(=O)(c1ccc(Nc2nccc(Nc3ccc(F)cc3)n2)cc1)N(CC1CCCO1)C1CCC2(CC1)OCCO2.
What is the InChIKey of N-(1,4-dioxaspiro[4.5]decan-8-yl)-4-[[4-(4-fluoroanilino)pyrimidin-2-yl]amino]-N-(oxolan-2-ylmethyl)benzenesulfonamide?
The InChIKey is SJSUXMJGGZPYMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H34FN5O5S/c30-21-3-5-22(6-4-21)32-27-13-16-31-28(34-27)33-23-7-9-26(10-8-23)41(36,37)35(20-25-2-1-17-38-25)24-11-14-29(15-12-24)39-18-19-40-29/h3-10,13,16,24-25H,1-2,11-12,14-15,17-20H2,(H2,31,32,33,34).
What are the key properties of N-(1,4-dioxaspiro[4.5]decan-8-yl)-4-[[4-(4-fluoroanilino)pyrimidin-2-yl]amino]-N-(oxolan-2-ylmethyl)benzenesulfonamide?
N-(1,4-dioxaspiro[4.5]decan-8-yl)-4-[[4-(4-fluoroanilino)pyrimidin-2-yl]amino]-N-(oxolan-2-ylmethyl)benzenesulfonamide has a molecular weight of 583.69 g/mol, XLogP of 4.96, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,4-dioxaspiro[4.5]decan-8-yl)-4-[[4-(4-fluoroanilino)pyrimidin-2-yl]amino]-N-(oxolan-2-ylmethyl)benzenesulfonamide is sourced from PubChem (CID 69228495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).