[4-[acetyl-(4-methylphenyl)sulfonylamino]-2-bromonaphthalen-1-yl] acetate

C21H18BrNO5S — CID 1098503

IUPAC[4-[acetyl-(4-methylphenyl)sulfonylamino]-2-bromonaphthalen-1-yl] acetate
SMILESCC(=O)Oc1c(Br)cc(N(C(C)=O)S(=O)(=O)c2ccc(C)cc2)c2ccccc12
InChIInChI=1S/C21H18BrNO5S/c1-13-8-10-16(11-9-13)29(26,27)23(14(2)24)20-12-19(22)21(28-15(3)25)18-7-5-4-6-17(18)20/h4-12H,1-3H3
InChIKeyVBIVLTLRTJQORS-UHFFFAOYSA-N
MW476.35 g/mol
LogP4.58
Rot. Bonds4

About [4-[acetyl-(4-methylphenyl)sulfonylamino]-2-bromonaphthalen-1-yl] acetate

[4-[acetyl-(4-methylphenyl)sulfonylamino]-2-bromonaphthalen-1-yl] acetate (PubChem CID 1098503) has the molecular formula C21H18BrNO5S and a molecular weight of 476.35 g/mol. Its IUPAC name is [4-[acetyl-(4-methylphenyl)sulfonylamino]-2-bromonaphthalen-1-yl] acetate.

Molecular Properties

Compound Name[4-[acetyl-(4-methylphenyl)sulfonylamino]-2-bromonaphthalen-1-yl] acetate
PubChem CID1098503
Molecular FormulaC21H18BrNO5S
Molecular Weight476.35 g/mol
Exact Mass475.01
IUPAC Name[4-[acetyl-(4-methylphenyl)sulfonylamino]-2-bromonaphthalen-1-yl] acetate
SMILESCC(=O)Oc1c(Br)cc(N(C(C)=O)S(=O)(=O)c2ccc(C)cc2)c2ccccc12
InChIInChI=1S/C21H18BrNO5S/c1-13-8-10-16(11-9-13)29(26,27)23(14(2)24)20-12-19(22)21(28-15(3)25)18-7-5-4-6-17(18)20/h4-12H,1-3H3
InChIKeyVBIVLTLRTJQORS-UHFFFAOYSA-N
XLogP4.58
TPSA80.75 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.35
LogP ≤ 54.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-{Acetyl[(2,4-dimethylphenyl)sulfonyl]amino}-1-naphthyl acetate
CID 992521
Ebna1-IN-SC7
CID 1014327
Acetic acid 4-(acetyl-benzenesulfonyl-amino)-naphthalen-1-yl ester
CID 1098513
Acetic acid 4-(acetyl-benzenesulfonyl-amino)-2-bromo-naphthalen-1-yl ester
CID 1098514
4-{Acetyl[(4-methylphenyl)sulfonyl]amino}-1-naphthyl acetate
CID 1183802
2-Bromo-4-[N-(4-chlorobenzenesulfonyl)acetamido]naphthalen-1-YL acetate
CID 1181506
4-{Acetyl[(4-fluoro-2-methylphenyl)sulfonyl]amino}-1-naphthyl acetate
CID 2209548
[4-[Butanoyl-(4-fluorophenyl)sulfonylamino]naphthalen-1-yl] butanoate
CID 2398585
[4-[Acetyl-(4-fluorophenyl)sulfonylamino]naphthalen-1-yl] acetate
CID 7454435
2-Bromo-4-[N-(naphthalene-2-sulfonyl)butanamido]phenyl butanoate
CID 1098526
2-Bromo-4-[N-(4-methylbenzenesulfonyl)acetamido]phenyl acetate
CID 1137625
4-{Acetyl[(4-bromophenyl)sulfonyl]amino}-1-naphthyl acetate
CID 1305947

Frequently Asked Questions

What is the IUPAC name of [4-[acetyl-(4-methylphenyl)sulfonylamino]-2-bromonaphthalen-1-yl] acetate?
The IUPAC name of [4-[acetyl-(4-methylphenyl)sulfonylamino]-2-bromonaphthalen-1-yl] acetate (CID 1098503) is [4-[acetyl-(4-methylphenyl)sulfonylamino]-2-bromonaphthalen-1-yl] acetate.
What is the SMILES notation for [4-[acetyl-(4-methylphenyl)sulfonylamino]-2-bromonaphthalen-1-yl] acetate?
The canonical SMILES for [4-[acetyl-(4-methylphenyl)sulfonylamino]-2-bromonaphthalen-1-yl] acetate is CC(=O)Oc1c(Br)cc(N(C(C)=O)S(=O)(=O)c2ccc(C)cc2)c2ccccc12.
What is the InChIKey of [4-[acetyl-(4-methylphenyl)sulfonylamino]-2-bromonaphthalen-1-yl] acetate?
The InChIKey is VBIVLTLRTJQORS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18BrNO5S/c1-13-8-10-16(11-9-13)29(26,27)23(14(2)24)20-12-19(22)21(28-15(3)25)18-7-5-4-6-17(18)20/h4-12H,1-3H3.
What are the key properties of [4-[acetyl-(4-methylphenyl)sulfonylamino]-2-bromonaphthalen-1-yl] acetate?
[4-[acetyl-(4-methylphenyl)sulfonylamino]-2-bromonaphthalen-1-yl] acetate has a molecular weight of 476.35 g/mol, XLogP of 4.58, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[acetyl-(4-methylphenyl)sulfonylamino]-2-bromonaphthalen-1-yl] acetate is sourced from PubChem (CID 1098503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).