N-methyl-6-[methyl-(2,3,4-trihydroxy-5-propan-2-ylphenyl)sulfonylamino]-N-(2-phenylethyl)naphthalene-2-carboxamide

C30H32N2O6S — CID 58626441

IUPACN-methyl-6-[methyl-(2,3,4-trihydroxy-5-propan-2-ylphenyl)sulfonylamino]-N-(2-phenylethyl)naphthalene-2-carboxamide
SMILESCC(C)c1cc(S(=O)(=O)N(C)c2ccc3cc(C(=O)N(C)CCc4ccccc4)ccc3c2)c(O)c(O)c1O
InChIInChI=1S/C30H32N2O6S/c1-19(2)25-18-26(28(34)29(35)27(25)33)39(37,38)32(4)24-13-12-21-16-23(11-10-22(21)17-24)30(36)31(3)15-14-20-8-6-5-7-9-20/h5-13,16-19,33-35H,14-15H2,1-4H3
InChIKeyFVLWXPPDRHTHNJ-UHFFFAOYSA-N
MW548.66 g/mol
LogP5.22
Rot. Bonds8

About N-methyl-6-[methyl-(2,3,4-trihydroxy-5-propan-2-ylphenyl)sulfonylamino]-N-(2-phenylethyl)naphthalene-2-carboxamide

N-methyl-6-[methyl-(2,3,4-trihydroxy-5-propan-2-ylphenyl)sulfonylamino]-N-(2-phenylethyl)naphthalene-2-carboxamide (PubChem CID 58626441) has the molecular formula C30H32N2O6S and a molecular weight of 548.66 g/mol. Its IUPAC name is N-methyl-6-[methyl-(2,3,4-trihydroxy-5-propan-2-ylphenyl)sulfonylamino]-N-(2-phenylethyl)naphthalene-2-carboxamide.

Molecular Properties

Compound NameN-methyl-6-[methyl-(2,3,4-trihydroxy-5-propan-2-ylphenyl)sulfonylamino]-N-(2-phenylethyl)naphthalene-2-carboxamide
PubChem CID58626441
Molecular FormulaC30H32N2O6S
Molecular Weight548.66 g/mol
Exact Mass548.20
IUPAC NameN-methyl-6-[methyl-(2,3,4-trihydroxy-5-propan-2-ylphenyl)sulfonylamino]-N-(2-phenylethyl)naphthalene-2-carboxamide
SMILESCC(C)c1cc(S(=O)(=O)N(C)c2ccc3cc(C(=O)N(C)CCc4ccccc4)ccc3c2)c(O)c(O)c1O
InChIInChI=1S/C30H32N2O6S/c1-19(2)25-18-26(28(34)29(35)27(25)33)39(37,38)32(4)24-13-12-21-16-23(11-10-22(21)17-24)30(36)31(3)15-14-20-8-6-5-7-9-20/h5-13,16-19,33-35H,14-15H2,1-4H3
InChIKeyFVLWXPPDRHTHNJ-UHFFFAOYSA-N
XLogP5.22
TPSA118.38 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500548.66
LogP ≤ 55.22
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

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Related Compounds

2-hydroxy-5-methyl-3-[methyl(naphthalen-2-yl)sulfamoyl]benzoic acid
CID 51127325
N-(2-hydroxyethyl)-N-methylnaphthalene-2-carboxamide
CID 39949841
ethane;N-methyl-N-(2-phenylethyl)benzamide
CID 143447769
4-amino-3-fluoro-N-methyl-N-(2-phenylethyl)benzamide
CID 62680430
3-[methyl(2-phenylethyl)carbamoyl]benzoic acid
CID 65487165
N,2-dimethyl-N-(2-phenylethyl)propanamide
CID 22954091
N-benzyl-4-[(4-methoxyphenyl)sulfonyl-methylamino]-N-methylbenzamide
CID 3472525
3-(diethylsulfamoyl)-N,4-dimethyl-N-(3-phenylpropyl)benzamide
CID 55710404
(2R)-2-amino-N-methyl-N-(2-phenylethyl)propanamide
CID 78973247
N-methyl-N-(2-phenylethyl)-2-sulfanylpropanamide
CID 107031339
N-[(3-fluorophenyl)methyl]-N-methylnaphthalene-2-carboxamide
CID 26292158
N-methyl-N-naphthalen-2-ylnaphthalene-2-carboxamide
CID 26904267

Frequently Asked Questions

What is the IUPAC name of N-methyl-6-[methyl-(2,3,4-trihydroxy-5-propan-2-ylphenyl)sulfonylamino]-N-(2-phenylethyl)naphthalene-2-carboxamide?
The IUPAC name of N-methyl-6-[methyl-(2,3,4-trihydroxy-5-propan-2-ylphenyl)sulfonylamino]-N-(2-phenylethyl)naphthalene-2-carboxamide (CID 58626441) is N-methyl-6-[methyl-(2,3,4-trihydroxy-5-propan-2-ylphenyl)sulfonylamino]-N-(2-phenylethyl)naphthalene-2-carboxamide.
What is the SMILES notation for N-methyl-6-[methyl-(2,3,4-trihydroxy-5-propan-2-ylphenyl)sulfonylamino]-N-(2-phenylethyl)naphthalene-2-carboxamide?
The canonical SMILES for N-methyl-6-[methyl-(2,3,4-trihydroxy-5-propan-2-ylphenyl)sulfonylamino]-N-(2-phenylethyl)naphthalene-2-carboxamide is CC(C)c1cc(S(=O)(=O)N(C)c2ccc3cc(C(=O)N(C)CCc4ccccc4)ccc3c2)c(O)c(O)c1O.
What is the InChIKey of N-methyl-6-[methyl-(2,3,4-trihydroxy-5-propan-2-ylphenyl)sulfonylamino]-N-(2-phenylethyl)naphthalene-2-carboxamide?
The InChIKey is FVLWXPPDRHTHNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H32N2O6S/c1-19(2)25-18-26(28(34)29(35)27(25)33)39(37,38)32(4)24-13-12-21-16-23(11-10-22(21)17-24)30(36)31(3)15-14-20-8-6-5-7-9-20/h5-13,16-19,33-35H,14-15H2,1-4H3.
What are the key properties of N-methyl-6-[methyl-(2,3,4-trihydroxy-5-propan-2-ylphenyl)sulfonylamino]-N-(2-phenylethyl)naphthalene-2-carboxamide?
N-methyl-6-[methyl-(2,3,4-trihydroxy-5-propan-2-ylphenyl)sulfonylamino]-N-(2-phenylethyl)naphthalene-2-carboxamide has a molecular weight of 548.66 g/mol, XLogP of 5.22, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-6-[methyl-(2,3,4-trihydroxy-5-propan-2-ylphenyl)sulfonylamino]-N-(2-phenylethyl)naphthalene-2-carboxamide is sourced from PubChem (CID 58626441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).