methyl 3-[4-[(6-methoxynaphthalen-2-yl)sulfonylamino]phenyl]benzoate

C25H21NO5S — CID 57325502

IUPACmethyl 3-[4-[(6-methoxynaphthalen-2-yl)sulfonylamino]phenyl]benzoate
SMILESCOC(=O)c1cccc(-c2ccc(NS(=O)(=O)c3ccc4cc(OC)ccc4c3)cc2)c1
InChIInChI=1S/C25H21NO5S/c1-30-23-12-8-20-16-24(13-9-19(20)15-23)32(28,29)26-22-10-6-17(7-11-22)18-4-3-5-21(14-18)25(27)31-2/h3-16,26H,1-2H3
InChIKeyDPYHMCSSQYPNQN-UHFFFAOYSA-N
MW447.51 g/mol
LogP5.10
Rot. Bonds6

About methyl 3-[4-[(6-methoxynaphthalen-2-yl)sulfonylamino]phenyl]benzoate

methyl 3-[4-[(6-methoxynaphthalen-2-yl)sulfonylamino]phenyl]benzoate (PubChem CID 57325502) has the molecular formula C25H21NO5S and a molecular weight of 447.51 g/mol. Its IUPAC name is methyl 3-[4-[(6-methoxynaphthalen-2-yl)sulfonylamino]phenyl]benzoate.

Molecular Properties

Compound Namemethyl 3-[4-[(6-methoxynaphthalen-2-yl)sulfonylamino]phenyl]benzoate
PubChem CID57325502
Molecular FormulaC25H21NO5S
Molecular Weight447.51 g/mol
Exact Mass447.11
IUPAC Namemethyl 3-[4-[(6-methoxynaphthalen-2-yl)sulfonylamino]phenyl]benzoate
SMILESCOC(=O)c1cccc(-c2ccc(NS(=O)(=O)c3ccc4cc(OC)ccc4c3)cc2)c1
InChIInChI=1S/C25H21NO5S/c1-30-23-12-8-20-16-24(13-9-19(20)15-23)32(28,29)26-22-10-6-17(7-11-22)18-4-3-5-21(14-18)25(27)31-2/h3-16,26H,1-2H3
InChIKeyDPYHMCSSQYPNQN-UHFFFAOYSA-N
XLogP5.10
TPSA81.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500447.51
LogP ≤ 55.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

CID 2470819
CID 2470819
CID 15944049
CID 15944049
CID 15945378
CID 15945378
CID 139561380
CID 139561380
CID 44669168
CID 44669168
CID 44669193
CID 44669193
CID 15944037
CID 15944037
CID 57396081
CID 57396081
CID 57400356
CID 57400356
CID 57403049
CID 57403049
CID 57403084
CID 57403084
CID 145987716
CID 145987716

Frequently Asked Questions

What is the IUPAC name of methyl 3-[4-[(6-methoxynaphthalen-2-yl)sulfonylamino]phenyl]benzoate?
The IUPAC name of methyl 3-[4-[(6-methoxynaphthalen-2-yl)sulfonylamino]phenyl]benzoate (CID 57325502) is methyl 3-[4-[(6-methoxynaphthalen-2-yl)sulfonylamino]phenyl]benzoate.
What is the SMILES notation for methyl 3-[4-[(6-methoxynaphthalen-2-yl)sulfonylamino]phenyl]benzoate?
The canonical SMILES for methyl 3-[4-[(6-methoxynaphthalen-2-yl)sulfonylamino]phenyl]benzoate is COC(=O)c1cccc(-c2ccc(NS(=O)(=O)c3ccc4cc(OC)ccc4c3)cc2)c1.
What is the InChIKey of methyl 3-[4-[(6-methoxynaphthalen-2-yl)sulfonylamino]phenyl]benzoate?
The InChIKey is DPYHMCSSQYPNQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21NO5S/c1-30-23-12-8-20-16-24(13-9-19(20)15-23)32(28,29)26-22-10-6-17(7-11-22)18-4-3-5-21(14-18)25(27)31-2/h3-16,26H,1-2H3.
What are the key properties of methyl 3-[4-[(6-methoxynaphthalen-2-yl)sulfonylamino]phenyl]benzoate?
methyl 3-[4-[(6-methoxynaphthalen-2-yl)sulfonylamino]phenyl]benzoate has a molecular weight of 447.51 g/mol, XLogP of 5.10, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[4-[(6-methoxynaphthalen-2-yl)sulfonylamino]phenyl]benzoate is sourced from PubChem (CID 57325502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).