4-[[4-[3-cyano-4-(oxan-4-yloxy)phenyl]pyrimidin-2-yl]methyl]-2-methoxy-N-(1-methylpiperidin-4-yl)benzenesulfonamide

C30H35N5O5S — CID 159325749

IUPAC4-[[4-[3-cyano-4-(oxan-4-yloxy)phenyl]pyrimidin-2-yl]methyl]-2-methoxy-N-(1-methylpiperidin-4-yl)benzenesulfonamide
SMILESCOc1cc(Cc2nccc(-c3ccc(OC4CCOCC4)c(C#N)c3)n2)ccc1S(=O)(=O)NC1CCN(C)CC1
InChIInChI=1S/C30H35N5O5S/c1-35-13-8-24(9-14-35)34-41(36,37)29-6-3-21(17-28(29)38-2)18-30-32-12-7-26(33-30)22-4-5-27(23(19-22)20-31)40-25-10-15-39-16-11-25/h3-7,12,17,19,24-25,34H,8-11,13-16,18H2,1-2H3
InChIKeyLEINBPBNBXOHSD-UHFFFAOYSA-N
MW577.71 g/mol
LogP3.54
Rot. Bonds9

About 4-[[4-[3-cyano-4-(oxan-4-yloxy)phenyl]pyrimidin-2-yl]methyl]-2-methoxy-N-(1-methylpiperidin-4-yl)benzenesulfonamide

4-[[4-[3-cyano-4-(oxan-4-yloxy)phenyl]pyrimidin-2-yl]methyl]-2-methoxy-N-(1-methylpiperidin-4-yl)benzenesulfonamide (PubChem CID 159325749) has the molecular formula C30H35N5O5S and a molecular weight of 577.71 g/mol. Its IUPAC name is 4-[[4-[3-cyano-4-(oxan-4-yloxy)phenyl]pyrimidin-2-yl]methyl]-2-methoxy-N-(1-methylpiperidin-4-yl)benzenesulfonamide.

Molecular Properties

Compound Name4-[[4-[3-cyano-4-(oxan-4-yloxy)phenyl]pyrimidin-2-yl]methyl]-2-methoxy-N-(1-methylpiperidin-4-yl)benzenesulfonamide
PubChem CID159325749
Molecular FormulaC30H35N5O5S
Molecular Weight577.71 g/mol
Exact Mass577.24
IUPAC Name4-[[4-[3-cyano-4-(oxan-4-yloxy)phenyl]pyrimidin-2-yl]methyl]-2-methoxy-N-(1-methylpiperidin-4-yl)benzenesulfonamide
SMILESCOc1cc(Cc2nccc(-c3ccc(OC4CCOCC4)c(C#N)c3)n2)ccc1S(=O)(=O)NC1CCN(C)CC1
InChIInChI=1S/C30H35N5O5S/c1-35-13-8-24(9-14-35)34-41(36,37)29-6-3-21(17-28(29)38-2)18-30-32-12-7-26(33-30)22-4-5-27(23(19-22)20-31)40-25-10-15-39-16-11-25/h3-7,12,17,19,24-25,34H,8-11,13-16,18H2,1-2H3
InChIKeyLEINBPBNBXOHSD-UHFFFAOYSA-N
XLogP3.54
TPSA126.67 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500577.71
LogP ≤ 53.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Related Compounds

4-[[4-[3-cyano-4-(oxan-4-yloxy)phenyl]pyrimidin-2-yl]methyl]-2-methoxy-N-(3-morpholin-4-ylpropyl)benzenesulfinamide;hydrate
CID 159744578
5-[2-[[4-(4-methylpiperazin-1-yl)sulfinylphenyl]methyl]pyrimidin-4-yl]-2-(oxan-4-yloxy)benzonitrile;hydrate
CID 159194566
5-[2-[[4-[(2-methoxyethylamino)methyl]phenyl]methyl]pyrimidin-4-yl]-2-(oxan-4-yloxy)benzonitrile
CID 158557459
4-[[4-[3-cyano-4-(oxan-4-yloxy)phenyl]pyrimidin-2-yl]methyl]-N-[3-(dimethylamino)propyl]-2-methoxybenzamide
CID 160887173
N-(2-aminoethyl)-4-[[4-(3-cyano-4-methoxyphenyl)pyrimidin-2-yl]methyl]-2-methoxybenzenesulfonamide
CID 160790571
N'-[4-[3-cyano-4-(oxan-4-yloxy)phenyl]pyrimidin-2-yl]-2-methoxy-N-(1-methylpiperidin-4-yl)benzenesulfonohydrazide
CID 123702901
2-[3-[[4-[3-cyano-4-(oxan-4-yloxy)phenyl]pyrimidin-2-yl]methyl]phenyl]-N-(3-morpholin-4-ylpropyl)acetamide
CID 159934983
tert-butyl 4-[2-[5-[[4-[3-cyano-4-(oxan-4-yloxy)phenyl]pyrimidin-2-yl]methyl]-2-methoxyphenoxy]ethoxy]butanoate
CID 148807989
5-[2-[[2-(3-methoxycyclopentyl)-4-pyridinyl]methyl]pyrimidin-4-yl]-2-(oxan-4-yloxy)benzonitrile
CID 162138286
5-[2-[[2-(3-hydroxyazetidin-1-yl)-4-pyridinyl]methyl]pyrimidin-4-yl]-2-(oxan-4-yloxy)benzonitrile
CID 147598583
5-[2-[[2-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]-4-pyridinyl]methyl]pyrimidin-4-yl]-2-(oxan-4-yloxy)benzonitrile
CID 169430508
5-[2-[[3-[2-(3-methoxyazetidin-1-yl)-2-oxoethyl]phenyl]methyl]pyrimidin-4-yl]-2-(oxan-4-yloxy)benzonitrile
CID 159864422

Frequently Asked Questions

What is the IUPAC name of 4-[[4-[3-cyano-4-(oxan-4-yloxy)phenyl]pyrimidin-2-yl]methyl]-2-methoxy-N-(1-methylpiperidin-4-yl)benzenesulfonamide?
The IUPAC name of 4-[[4-[3-cyano-4-(oxan-4-yloxy)phenyl]pyrimidin-2-yl]methyl]-2-methoxy-N-(1-methylpiperidin-4-yl)benzenesulfonamide (CID 159325749) is 4-[[4-[3-cyano-4-(oxan-4-yloxy)phenyl]pyrimidin-2-yl]methyl]-2-methoxy-N-(1-methylpiperidin-4-yl)benzenesulfonamide.
What is the SMILES notation for 4-[[4-[3-cyano-4-(oxan-4-yloxy)phenyl]pyrimidin-2-yl]methyl]-2-methoxy-N-(1-methylpiperidin-4-yl)benzenesulfonamide?
The canonical SMILES for 4-[[4-[3-cyano-4-(oxan-4-yloxy)phenyl]pyrimidin-2-yl]methyl]-2-methoxy-N-(1-methylpiperidin-4-yl)benzenesulfonamide is COc1cc(Cc2nccc(-c3ccc(OC4CCOCC4)c(C#N)c3)n2)ccc1S(=O)(=O)NC1CCN(C)CC1.
What is the InChIKey of 4-[[4-[3-cyano-4-(oxan-4-yloxy)phenyl]pyrimidin-2-yl]methyl]-2-methoxy-N-(1-methylpiperidin-4-yl)benzenesulfonamide?
The InChIKey is LEINBPBNBXOHSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H35N5O5S/c1-35-13-8-24(9-14-35)34-41(36,37)29-6-3-21(17-28(29)38-2)18-30-32-12-7-26(33-30)22-4-5-27(23(19-22)20-31)40-25-10-15-39-16-11-25/h3-7,12,17,19,24-25,34H,8-11,13-16,18H2,1-2H3.
What are the key properties of 4-[[4-[3-cyano-4-(oxan-4-yloxy)phenyl]pyrimidin-2-yl]methyl]-2-methoxy-N-(1-methylpiperidin-4-yl)benzenesulfonamide?
4-[[4-[3-cyano-4-(oxan-4-yloxy)phenyl]pyrimidin-2-yl]methyl]-2-methoxy-N-(1-methylpiperidin-4-yl)benzenesulfonamide has a molecular weight of 577.71 g/mol, XLogP of 3.54, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-[3-cyano-4-(oxan-4-yloxy)phenyl]pyrimidin-2-yl]methyl]-2-methoxy-N-(1-methylpiperidin-4-yl)benzenesulfonamide is sourced from PubChem (CID 159325749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).