N-[3-[[4-(1,3-benzodioxol-5-yl)pyrimidin-2-yl]amino]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]quinoline-8-sulfonamide

C26H23N5O6S — CID 73139069

IUPACN-[3-[[4-(1,3-benzodioxol-5-yl)pyrimidin-2-yl]amino]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]quinoline-8-sulfonamide
SMILESO=S(=O)(NC1COC2C(Nc3nccc(-c4ccc5c(c4)OCO5)n3)COC12)c1cccc2cccnc12
InChIInChI=1S/C26H23N5O6S/c32-38(33,22-5-1-3-15-4-2-9-27-23(15)22)31-19-13-35-24-18(12-34-25(19)24)30-26-28-10-8-17(29-26)16-6-7-20-21(11-16)37-14-36-20/h1-11,18-19,24-25,31H,12-14H2,(H,28,29,30)
InChIKeyMHWJVQAOPZCAAO-UHFFFAOYSA-N
MW533.57 g/mol
LogP2.35
Rot. Bonds6

About N-[3-[[4-(1,3-benzodioxol-5-yl)pyrimidin-2-yl]amino]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]quinoline-8-sulfonamide

N-[3-[[4-(1,3-benzodioxol-5-yl)pyrimidin-2-yl]amino]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]quinoline-8-sulfonamide (PubChem CID 73139069) has the molecular formula C26H23N5O6S and a molecular weight of 533.57 g/mol. Its IUPAC name is N-[3-[[4-(1,3-benzodioxol-5-yl)pyrimidin-2-yl]amino]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]quinoline-8-sulfonamide.

Molecular Properties

Compound NameN-[3-[[4-(1,3-benzodioxol-5-yl)pyrimidin-2-yl]amino]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]quinoline-8-sulfonamide
PubChem CID73139069
Molecular FormulaC26H23N5O6S
Molecular Weight533.57 g/mol
Exact Mass533.14
IUPAC NameN-[3-[[4-(1,3-benzodioxol-5-yl)pyrimidin-2-yl]amino]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]quinoline-8-sulfonamide
SMILESO=S(=O)(NC1COC2C(Nc3nccc(-c4ccc5c(c4)OCO5)n3)COC12)c1cccc2cccnc12
InChIInChI=1S/C26H23N5O6S/c32-38(33,22-5-1-3-15-4-2-9-27-23(15)22)31-19-13-35-24-18(12-34-25(19)24)30-26-28-10-8-17(29-26)16-6-7-20-21(11-16)37-14-36-20/h1-11,18-19,24-25,31H,12-14H2,(H,28,29,30)
InChIKeyMHWJVQAOPZCAAO-UHFFFAOYSA-N
XLogP2.35
TPSA133.79 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500533.57
LogP ≤ 52.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze N-[3-[[4-(1,3-benzodioxol-5-yl)pyrimidin-2-yl]amino]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]quinoline-8-sulfonamide with MolForge

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Related Compounds

N-[3-[[4-(3-fluorophenyl)pyrimidin-2-yl]amino]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]quinoline-8-sulfonamide
CID 73140061
(3S,3aR,6S,6aR)-6-N-[4-(1,3-benzodioxol-5-yl)pyrimidin-2-yl]-3-N-(cyclopropylmethyl)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3,6-diamine
CID 11912862
2-[[(3S,3aR,6S,6aR)-3-[[4-(1,3-benzodioxol-5-yl)pyrimidin-2-yl]amino]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]carbamoyl]benzoic acid
CID 11912813
N-[(3R,3aR,6S,6aS)-3-[[4-[4-(dimethylamino)phenyl]pyrimidin-2-yl]amino]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]-2-cyanobenzenesulfonamide
CID 162810816
N-[3-[[4-(3-cyanophenyl)pyrimidin-2-yl]amino]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]-1,3-benzodioxole-5-carboxamide
CID 73149113
N-[3-[[4-(4-methoxyphenyl)pyrimidin-2-yl]amino]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]methanesulfonamide
CID 73139560
N-[(3S,3aR,6S,6aR)-3-[[4-(4-methoxyphenyl)pyrimidin-2-yl]amino]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]methanesulfonamide
CID 11912824
N-(1,3-benzodioxol-5-ylmethyl)quinoline-8-sulfonamide
CID 2056026
N-[8-(1,3-benzodioxol-5-ylmethyl)-8-azabicyclo[3.2.1]octan-3-yl]quinoline-8-sulfonamide
CID 45144929
[(3S,3aR,6R,6aS)-3-(quinolin-8-ylsulfonylamino)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] N-cyclohexylcarbamate
CID 11883362
N-[3-[[4-(4-methoxyphenyl)pyrimidin-2-yl]amino]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]-1-phenylmethanesulfonamide
CID 73138996
[3-(quinolin-8-ylsulfonylamino)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] N-(4-methoxyphenyl)carbamate
CID 73133213

Frequently Asked Questions

What is the IUPAC name of N-[3-[[4-(1,3-benzodioxol-5-yl)pyrimidin-2-yl]amino]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]quinoline-8-sulfonamide?
The IUPAC name of N-[3-[[4-(1,3-benzodioxol-5-yl)pyrimidin-2-yl]amino]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]quinoline-8-sulfonamide (CID 73139069) is N-[3-[[4-(1,3-benzodioxol-5-yl)pyrimidin-2-yl]amino]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]quinoline-8-sulfonamide.
What is the SMILES notation for N-[3-[[4-(1,3-benzodioxol-5-yl)pyrimidin-2-yl]amino]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]quinoline-8-sulfonamide?
The canonical SMILES for N-[3-[[4-(1,3-benzodioxol-5-yl)pyrimidin-2-yl]amino]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]quinoline-8-sulfonamide is O=S(=O)(NC1COC2C(Nc3nccc(-c4ccc5c(c4)OCO5)n3)COC12)c1cccc2cccnc12.
What is the InChIKey of N-[3-[[4-(1,3-benzodioxol-5-yl)pyrimidin-2-yl]amino]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]quinoline-8-sulfonamide?
The InChIKey is MHWJVQAOPZCAAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23N5O6S/c32-38(33,22-5-1-3-15-4-2-9-27-23(15)22)31-19-13-35-24-18(12-34-25(19)24)30-26-28-10-8-17(29-26)16-6-7-20-21(11-16)37-14-36-20/h1-11,18-19,24-25,31H,12-14H2,(H,28,29,30).
What are the key properties of N-[3-[[4-(1,3-benzodioxol-5-yl)pyrimidin-2-yl]amino]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]quinoline-8-sulfonamide?
N-[3-[[4-(1,3-benzodioxol-5-yl)pyrimidin-2-yl]amino]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]quinoline-8-sulfonamide has a molecular weight of 533.57 g/mol, XLogP of 2.35, 6 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[[4-(1,3-benzodioxol-5-yl)pyrimidin-2-yl]amino]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]quinoline-8-sulfonamide is sourced from PubChem (CID 73139069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).