N-[4-hydroxy-3-[6-hydroxy-3-methyl-2-[(Z)-prop-1-enyl]phenyl]naphthalen-1-yl]-1,3-dimethyl-2,4-dioxopyrimidine-5-sulfonamide

C26H25N3O6S — CID 156749793

IUPACN-[4-hydroxy-3-[6-hydroxy-3-methyl-2-[(Z)-prop-1-enyl]phenyl]naphthalen-1-yl]-1,3-dimethyl-2,4-dioxopyrimidine-5-sulfonamide
SMILESC/C=C\c1c(C)ccc(O)c1-c1cc(NS(=O)(=O)c2cn(C)c(=O)n(C)c2=O)c2ccccc2c1O
InChIInChI=1S/C26H25N3O6S/c1-5-8-16-15(2)11-12-21(30)23(16)19-13-20(17-9-6-7-10-18(17)24(19)31)27-36(34,35)22-14-28(3)26(33)29(4)25(22)32/h5-14,27,30-31H,1-4H3/b8-5-
InChIKeyYDSOCQNAGRCEKY-YVMONPNESA-N
MW507.57 g/mol
LogP3.46
Rot. Bonds5

About N-[4-hydroxy-3-[6-hydroxy-3-methyl-2-[(Z)-prop-1-enyl]phenyl]naphthalen-1-yl]-1,3-dimethyl-2,4-dioxopyrimidine-5-sulfonamide

N-[4-hydroxy-3-[6-hydroxy-3-methyl-2-[(Z)-prop-1-enyl]phenyl]naphthalen-1-yl]-1,3-dimethyl-2,4-dioxopyrimidine-5-sulfonamide (PubChem CID 156749793) has the molecular formula C26H25N3O6S and a molecular weight of 507.57 g/mol. Its IUPAC name is N-[4-hydroxy-3-[6-hydroxy-3-methyl-2-[(Z)-prop-1-enyl]phenyl]naphthalen-1-yl]-1,3-dimethyl-2,4-dioxopyrimidine-5-sulfonamide.

Molecular Properties

Compound NameN-[4-hydroxy-3-[6-hydroxy-3-methyl-2-[(Z)-prop-1-enyl]phenyl]naphthalen-1-yl]-1,3-dimethyl-2,4-dioxopyrimidine-5-sulfonamide
PubChem CID156749793
Molecular FormulaC26H25N3O6S
Molecular Weight507.57 g/mol
Exact Mass507.15
IUPAC NameN-[4-hydroxy-3-[6-hydroxy-3-methyl-2-[(Z)-prop-1-enyl]phenyl]naphthalen-1-yl]-1,3-dimethyl-2,4-dioxopyrimidine-5-sulfonamide
SMILESC/C=C\c1c(C)ccc(O)c1-c1cc(NS(=O)(=O)c2cn(C)c(=O)n(C)c2=O)c2ccccc2c1O
InChIInChI=1S/C26H25N3O6S/c1-5-8-16-15(2)11-12-21(30)23(16)19-13-20(17-9-6-7-10-18(17)24(19)31)27-36(34,35)22-14-28(3)26(33)29(4)25(22)32/h5-14,27,30-31H,1-4H3/b8-5-
InChIKeyYDSOCQNAGRCEKY-YVMONPNESA-N
XLogP3.46
TPSA130.63 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500507.57
LogP ≤ 53.46
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'sulfonamide_B(41)', 'substructure': 'N/A'}, {'alert_name': 'hydroquinone', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[4-hydroxy-3-[6-hydroxy-3-methyl-2-[(Z)-prop-1-enyl]phenyl]naphthalen-1-yl]-1,3-dimethyl-2,4-dioxopyrimidine-5-sulfonamide?
The IUPAC name of N-[4-hydroxy-3-[6-hydroxy-3-methyl-2-[(Z)-prop-1-enyl]phenyl]naphthalen-1-yl]-1,3-dimethyl-2,4-dioxopyrimidine-5-sulfonamide (CID 156749793) is N-[4-hydroxy-3-[6-hydroxy-3-methyl-2-[(Z)-prop-1-enyl]phenyl]naphthalen-1-yl]-1,3-dimethyl-2,4-dioxopyrimidine-5-sulfonamide.
What is the SMILES notation for N-[4-hydroxy-3-[6-hydroxy-3-methyl-2-[(Z)-prop-1-enyl]phenyl]naphthalen-1-yl]-1,3-dimethyl-2,4-dioxopyrimidine-5-sulfonamide?
The canonical SMILES for N-[4-hydroxy-3-[6-hydroxy-3-methyl-2-[(Z)-prop-1-enyl]phenyl]naphthalen-1-yl]-1,3-dimethyl-2,4-dioxopyrimidine-5-sulfonamide is C/C=C\c1c(C)ccc(O)c1-c1cc(NS(=O)(=O)c2cn(C)c(=O)n(C)c2=O)c2ccccc2c1O.
What is the InChIKey of N-[4-hydroxy-3-[6-hydroxy-3-methyl-2-[(Z)-prop-1-enyl]phenyl]naphthalen-1-yl]-1,3-dimethyl-2,4-dioxopyrimidine-5-sulfonamide?
The InChIKey is YDSOCQNAGRCEKY-YVMONPNESA-N. The full InChI is InChI=1S/C26H25N3O6S/c1-5-8-16-15(2)11-12-21(30)23(16)19-13-20(17-9-6-7-10-18(17)24(19)31)27-36(34,35)22-14-28(3)26(33)29(4)25(22)32/h5-14,27,30-31H,1-4H3/b8-5-.
What are the key properties of N-[4-hydroxy-3-[6-hydroxy-3-methyl-2-[(Z)-prop-1-enyl]phenyl]naphthalen-1-yl]-1,3-dimethyl-2,4-dioxopyrimidine-5-sulfonamide?
N-[4-hydroxy-3-[6-hydroxy-3-methyl-2-[(Z)-prop-1-enyl]phenyl]naphthalen-1-yl]-1,3-dimethyl-2,4-dioxopyrimidine-5-sulfonamide has a molecular weight of 507.57 g/mol, XLogP of 3.46, 5 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-hydroxy-3-[6-hydroxy-3-methyl-2-[(Z)-prop-1-enyl]phenyl]naphthalen-1-yl]-1,3-dimethyl-2,4-dioxopyrimidine-5-sulfonamide is sourced from PubChem (CID 156749793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).