N-[3-[(2,5-dimethoxyphenyl)methoxy]-4-(methanesulfonamido)phenyl]naphthalene-2-carboxamide

C27H26N2O6S — CID 71747459

IUPACN-[3-[(2,5-dimethoxyphenyl)methoxy]-4-(methanesulfonamido)phenyl]naphthalene-2-carboxamide
SMILESCOc1ccc(OC)c(COc2cc(NC(=O)c3ccc4ccccc4c3)ccc2NS(C)(=O)=O)c1
InChIInChI=1S/C27H26N2O6S/c1-33-23-11-13-25(34-2)21(15-23)17-35-26-16-22(10-12-24(26)29-36(3,31)32)28-27(30)20-9-8-18-6-4-5-7-19(18)14-20/h4-16,29H,17H2,1-3H3,(H,28,30)
InChIKeyDVARQTHXJDZWTD-UHFFFAOYSA-N
MW506.58 g/mol
LogP5.06
Rot. Bonds9

About N-[3-[(2,5-dimethoxyphenyl)methoxy]-4-(methanesulfonamido)phenyl]naphthalene-2-carboxamide

N-[3-[(2,5-dimethoxyphenyl)methoxy]-4-(methanesulfonamido)phenyl]naphthalene-2-carboxamide (PubChem CID 71747459) has the molecular formula C27H26N2O6S and a molecular weight of 506.58 g/mol. Its IUPAC name is N-[3-[(2,5-dimethoxyphenyl)methoxy]-4-(methanesulfonamido)phenyl]naphthalene-2-carboxamide.

Molecular Properties

Compound NameN-[3-[(2,5-dimethoxyphenyl)methoxy]-4-(methanesulfonamido)phenyl]naphthalene-2-carboxamide
PubChem CID71747459
Molecular FormulaC27H26N2O6S
Molecular Weight506.58 g/mol
Exact Mass506.15
IUPAC NameN-[3-[(2,5-dimethoxyphenyl)methoxy]-4-(methanesulfonamido)phenyl]naphthalene-2-carboxamide
SMILESCOc1ccc(OC)c(COc2cc(NC(=O)c3ccc4ccccc4c3)ccc2NS(C)(=O)=O)c1
InChIInChI=1S/C27H26N2O6S/c1-33-23-11-13-25(34-2)21(15-23)17-35-26-16-22(10-12-24(26)29-36(3,31)32)28-27(30)20-9-8-18-6-4-5-7-19(18)14-20/h4-16,29H,17H2,1-3H3,(H,28,30)
InChIKeyDVARQTHXJDZWTD-UHFFFAOYSA-N
XLogP5.06
TPSA102.96 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500506.58
LogP ≤ 55.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[3-[(2,5-dimethoxyphenyl)methoxy]-4-(methanesulfonamido)phenyl]naphthalene-2-carboxamide?
The IUPAC name of N-[3-[(2,5-dimethoxyphenyl)methoxy]-4-(methanesulfonamido)phenyl]naphthalene-2-carboxamide (CID 71747459) is N-[3-[(2,5-dimethoxyphenyl)methoxy]-4-(methanesulfonamido)phenyl]naphthalene-2-carboxamide.
What is the SMILES notation for N-[3-[(2,5-dimethoxyphenyl)methoxy]-4-(methanesulfonamido)phenyl]naphthalene-2-carboxamide?
The canonical SMILES for N-[3-[(2,5-dimethoxyphenyl)methoxy]-4-(methanesulfonamido)phenyl]naphthalene-2-carboxamide is COc1ccc(OC)c(COc2cc(NC(=O)c3ccc4ccccc4c3)ccc2NS(C)(=O)=O)c1.
What is the InChIKey of N-[3-[(2,5-dimethoxyphenyl)methoxy]-4-(methanesulfonamido)phenyl]naphthalene-2-carboxamide?
The InChIKey is DVARQTHXJDZWTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26N2O6S/c1-33-23-11-13-25(34-2)21(15-23)17-35-26-16-22(10-12-24(26)29-36(3,31)32)28-27(30)20-9-8-18-6-4-5-7-19(18)14-20/h4-16,29H,17H2,1-3H3,(H,28,30).
What are the key properties of N-[3-[(2,5-dimethoxyphenyl)methoxy]-4-(methanesulfonamido)phenyl]naphthalene-2-carboxamide?
N-[3-[(2,5-dimethoxyphenyl)methoxy]-4-(methanesulfonamido)phenyl]naphthalene-2-carboxamide has a molecular weight of 506.58 g/mol, XLogP of 5.06, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[(2,5-dimethoxyphenyl)methoxy]-4-(methanesulfonamido)phenyl]naphthalene-2-carboxamide is sourced from PubChem (CID 71747459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).