[4-(benzenesulfonamido)-2-chloronaphthalen-1-yl] benzoate

C23H16ClNO4S — CID 1098515

IUPAC[4-(benzenesulfonamido)-2-chloronaphthalen-1-yl] benzoate
SMILESO=C(Oc1c(Cl)cc(NS(=O)(=O)c2ccccc2)c2ccccc12)c1ccccc1
InChIInChI=1S/C23H16ClNO4S/c24-20-15-21(25-30(27,28)17-11-5-2-6-12-17)18-13-7-8-14-19(18)22(20)29-23(26)16-9-3-1-4-10-16/h1-15,25H
InChIKeyCCBMGQZUVRZVOQ-UHFFFAOYSA-N
MW437.90 g/mol
LogP5.51
Rot. Bonds5

About [4-(benzenesulfonamido)-2-chloronaphthalen-1-yl] benzoate

[4-(benzenesulfonamido)-2-chloronaphthalen-1-yl] benzoate (PubChem CID 1098515) has the molecular formula C23H16ClNO4S and a molecular weight of 437.90 g/mol. Its IUPAC name is [4-(benzenesulfonamido)-2-chloronaphthalen-1-yl] benzoate.

Molecular Properties

Compound Name[4-(benzenesulfonamido)-2-chloronaphthalen-1-yl] benzoate
PubChem CID1098515
Molecular FormulaC23H16ClNO4S
Molecular Weight437.90 g/mol
Exact Mass437.05
IUPAC Name[4-(benzenesulfonamido)-2-chloronaphthalen-1-yl] benzoate
SMILESO=C(Oc1c(Cl)cc(NS(=O)(=O)c2ccccc2)c2ccccc12)c1ccccc1
InChIInChI=1S/C23H16ClNO4S/c24-20-15-21(25-30(27,28)17-11-5-2-6-12-17)18-13-7-8-14-19(18)22(20)29-23(26)16-9-3-1-4-10-16/h1-15,25H
InChIKeyCCBMGQZUVRZVOQ-UHFFFAOYSA-N
XLogP5.51
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500437.90
LogP ≤ 55.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

4-[Acetyl(phenylsulfonyl)amino]-2-chloro-1-naphthyl acetate
CID 1381611
4-(4-chloro-N-((4-fluorophenyl)sulfonyl)benzamido)naphthalen-1-yl 4-chlorobenzoate
CID 4049775
2-Chloro-4-(naphthalene-2-sulfonamido)phenyl benzoate
CID 4245155
4-Benzenesulfonamidonaphthalen-1-YL benzoate
CID 1098485
N-[5-(4-chlorophenylethynyl)-2-oxo-2h-chromen-6-yl]-4-methylbenzenesulfonamide
CID 129838006
[4-[Acetyl-(4-methylphenyl)sulfonylamino]-2-chloronaphthalen-1-yl] acetate
CID 1098502
2,6-Dichloro-4-[(phenylsulfonyl)amino]phenyl benzoate
CID 1206266
4-[N-(4-Chlorobenzenesulfonyl)benzamido]naphthalen-1-YL benzoate
CID 2285514
2-chloro-4-(N-tosylbutyramido)naphthalen-1-yl butyrate
CID 3525714
2-Chloro-4-[N-(4-methylbenzenesulfonyl)benzamido]naphthalen-1-YL benzoate
CID 5117800
Methyl 4-[[(3-chloro-4-hydroxy-1-naphthalenyl)amino]sulfonyl]benzoate
CID 58565482
3-acetyl-N-(3-chloro-4-hydroxynaphthalen-1-yl)benzenesulfonamide
CID 58565627

Frequently Asked Questions

What is the IUPAC name of [4-(benzenesulfonamido)-2-chloronaphthalen-1-yl] benzoate?
The IUPAC name of [4-(benzenesulfonamido)-2-chloronaphthalen-1-yl] benzoate (CID 1098515) is [4-(benzenesulfonamido)-2-chloronaphthalen-1-yl] benzoate.
What is the SMILES notation for [4-(benzenesulfonamido)-2-chloronaphthalen-1-yl] benzoate?
The canonical SMILES for [4-(benzenesulfonamido)-2-chloronaphthalen-1-yl] benzoate is O=C(Oc1c(Cl)cc(NS(=O)(=O)c2ccccc2)c2ccccc12)c1ccccc1.
What is the InChIKey of [4-(benzenesulfonamido)-2-chloronaphthalen-1-yl] benzoate?
The InChIKey is CCBMGQZUVRZVOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H16ClNO4S/c24-20-15-21(25-30(27,28)17-11-5-2-6-12-17)18-13-7-8-14-19(18)22(20)29-23(26)16-9-3-1-4-10-16/h1-15,25H.
What are the key properties of [4-(benzenesulfonamido)-2-chloronaphthalen-1-yl] benzoate?
[4-(benzenesulfonamido)-2-chloronaphthalen-1-yl] benzoate has a molecular weight of 437.90 g/mol, XLogP of 5.51, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(benzenesulfonamido)-2-chloronaphthalen-1-yl] benzoate is sourced from PubChem (CID 1098515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).