methyl 4-[4-(naphthalen-2-ylsulfonylamino)phenyl]benzoate

C24H19NO4S — CID 57403084

IUPACmethyl 4-[4-(naphthalen-2-ylsulfonylamino)phenyl]benzoate
SMILESCOC(=O)c1ccc(-c2ccc(NS(=O)(=O)c3ccc4ccccc4c3)cc2)cc1
InChIInChI=1S/C24H19NO4S/c1-29-24(26)20-8-6-18(7-9-20)19-10-13-22(14-11-19)25-30(27,28)23-15-12-17-4-2-3-5-21(17)16-23/h2-16,25H,1H3
InChIKeyPGRBLRWOWOVOLO-UHFFFAOYSA-N
MW417.49 g/mol
LogP5.09
Rot. Bonds5

About methyl 4-[4-(naphthalen-2-ylsulfonylamino)phenyl]benzoate

methyl 4-[4-(naphthalen-2-ylsulfonylamino)phenyl]benzoate (PubChem CID 57403084) has the molecular formula C24H19NO4S and a molecular weight of 417.49 g/mol. Its IUPAC name is methyl 4-[4-(naphthalen-2-ylsulfonylamino)phenyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[4-(naphthalen-2-ylsulfonylamino)phenyl]benzoate
PubChem CID57403084
Molecular FormulaC24H19NO4S
Molecular Weight417.49 g/mol
Exact Mass417.10
IUPAC Namemethyl 4-[4-(naphthalen-2-ylsulfonylamino)phenyl]benzoate
SMILESCOC(=O)c1ccc(-c2ccc(NS(=O)(=O)c3ccc4ccccc4c3)cc2)cc1
InChIInChI=1S/C24H19NO4S/c1-29-24(26)20-8-6-18(7-9-20)19-10-13-22(14-11-19)25-30(27,28)23-15-12-17-4-2-3-5-21(17)16-23/h2-16,25H,1H3
InChIKeyPGRBLRWOWOVOLO-UHFFFAOYSA-N
XLogP5.09
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500417.49
LogP ≤ 55.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

Oxobenzoxazinyl naphthalene sulfoanilide
CID 82379
2-[6-Fluoro-3-methyl-4-[4-[(4-methylphenyl)sulfamoyl]phenyl]naphthalen-2-yl]acetic acid
CID 71711443
3-(Naphthalen-2-ylsulfamoyl)benzoic acid
CID 25755895
N-(2,4-dioxo-3-oxatricyclo[7.3.1.05,13]trideca-1(12),5(13),6,8,10-pentaen-7-yl)benzenesulfonamide
CID 44788406
N-(2,4-dioxo-3-oxatricyclo[7.3.1.05,13]trideca-1(12),5(13),6,8,10-pentaen-7-yl)naphthalene-1-sulfonamide
CID 71520251
4-(4-Methylnaphthalen-1-yl)-2-[(4-pentylphenyl)sulfonylamino]benzoic acid
CID 76336347
2-[[4-(3-Methylbut-1-en-2-yl)phenyl]sulfonylamino]-4-(4-methylnaphthalen-1-yl)benzoic acid
CID 168290597
4-Methyl-3-(naphthalen-2-ylsulfonylamino)benzoic acid
CID 2451680
Methyl 2-Methyl-3-(4-methylphenylsulfonamido)benzoate
CID 956298
4-{[(9,10-Dioxo-9,10-dihydro-2-anthracenyl)sulfonyl]amino}benzoic acid
CID 7113151
Methyl 4-[(naphthalen-2-ylsulfonylamino)methyl]benzoate
CID 9324257
Methyl 3-[4-[(6-methoxynaphthalen-2-yl)sulfonylamino]phenyl]benzoate
CID 57325502

Frequently Asked Questions

What is the IUPAC name of methyl 4-[4-(naphthalen-2-ylsulfonylamino)phenyl]benzoate?
The IUPAC name of methyl 4-[4-(naphthalen-2-ylsulfonylamino)phenyl]benzoate (CID 57403084) is methyl 4-[4-(naphthalen-2-ylsulfonylamino)phenyl]benzoate.
What is the SMILES notation for methyl 4-[4-(naphthalen-2-ylsulfonylamino)phenyl]benzoate?
The canonical SMILES for methyl 4-[4-(naphthalen-2-ylsulfonylamino)phenyl]benzoate is COC(=O)c1ccc(-c2ccc(NS(=O)(=O)c3ccc4ccccc4c3)cc2)cc1.
What is the InChIKey of methyl 4-[4-(naphthalen-2-ylsulfonylamino)phenyl]benzoate?
The InChIKey is PGRBLRWOWOVOLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H19NO4S/c1-29-24(26)20-8-6-18(7-9-20)19-10-13-22(14-11-19)25-30(27,28)23-15-12-17-4-2-3-5-21(17)16-23/h2-16,25H,1H3.
What are the key properties of methyl 4-[4-(naphthalen-2-ylsulfonylamino)phenyl]benzoate?
methyl 4-[4-(naphthalen-2-ylsulfonylamino)phenyl]benzoate has a molecular weight of 417.49 g/mol, XLogP of 5.09, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[4-(naphthalen-2-ylsulfonylamino)phenyl]benzoate is sourced from PubChem (CID 57403084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).