naphthalen-1-yl 3-[benzyl-(2-chlorophenyl)sulfamoyl]benzoate

C30H22ClNO4S — CID 2397579

IUPACnaphthalen-1-yl 3-[benzyl-(2-chlorophenyl)sulfamoyl]benzoate
SMILESO=C(Oc1cccc2ccccc12)c1cccc(S(=O)(=O)N(Cc2ccccc2)c2ccccc2Cl)c1
InChIInChI=1S/C30H22ClNO4S/c31-27-17-6-7-18-28(27)32(21-22-10-2-1-3-11-22)37(34,35)25-15-8-14-24(20-25)30(33)36-29-19-9-13-23-12-4-5-16-26(23)29/h1-20H,21H2
InChIKeyUGZNKMSDIMCZOE-UHFFFAOYSA-N
MW528.03 g/mol
LogP7.11
Rot. Bonds7

About naphthalen-1-yl 3-[benzyl-(2-chlorophenyl)sulfamoyl]benzoate

naphthalen-1-yl 3-[benzyl-(2-chlorophenyl)sulfamoyl]benzoate (PubChem CID 2397579) has the molecular formula C30H22ClNO4S and a molecular weight of 528.03 g/mol. Its IUPAC name is naphthalen-1-yl 3-[benzyl-(2-chlorophenyl)sulfamoyl]benzoate.

Molecular Properties

Compound Namenaphthalen-1-yl 3-[benzyl-(2-chlorophenyl)sulfamoyl]benzoate
PubChem CID2397579
Molecular FormulaC30H22ClNO4S
Molecular Weight528.03 g/mol
Exact Mass527.10
IUPAC Namenaphthalen-1-yl 3-[benzyl-(2-chlorophenyl)sulfamoyl]benzoate
SMILESO=C(Oc1cccc2ccccc12)c1cccc(S(=O)(=O)N(Cc2ccccc2)c2ccccc2Cl)c1
InChIInChI=1S/C30H22ClNO4S/c31-27-17-6-7-18-28(27)32(21-22-10-2-1-3-11-22)37(34,35)25-15-8-14-24(20-25)30(33)36-29-19-9-13-23-12-4-5-16-26(23)29/h1-20H,21H2
InChIKeyUGZNKMSDIMCZOE-UHFFFAOYSA-N
XLogP7.11
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500528.03
LogP ≤ 57.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

phenyl 3-[benzyl-(2-methoxyphenyl)sulfamoyl]benzoate
CID 2668410
2-(diethylamino)ethyl 3-[benzyl-(2-chlorophenyl)sulfamoyl]benzoate
CID 2469428
3-[benzyl-(2-chlorophenyl)sulfamoyl]-N-(cyclopropylmethyl)benzamide
CID 30752481
N-benzyl-N-(2-chlorophenyl)-3-(4-oxopiperidine-1-carbonyl)benzenesulfonamide
CID 17438653
3-[benzyl-(2-chlorophenyl)sulfamoyl]-N-(1-hydroxybutan-2-yl)benzamide
CID 112771472
3-[benzyl-(2-chlorophenyl)sulfamoyl]-N-(3-methoxypropyl)benzamide
CID 2538961
3-[benzyl-(2-chlorophenyl)sulfamoyl]-N-(furan-2-ylmethyl)benzamide
CID 2704667
(4-cyanophenyl) 3-[(2-chlorophenyl)-prop-2-enylsulfamoyl]benzoate
CID 2409931
3-[benzyl-(2-methoxyphenyl)sulfamoyl]-N-pentan-2-ylbenzamide
CID 4832234
[2-(N-methylanilino)-2-oxoethyl] 3-[(2-chlorophenyl)-prop-2-enylsulfamoyl]benzoate
CID 2419101
3-[benzyl-(2-methoxyphenyl)sulfamoyl]-N-(2,5-dimethoxyphenyl)benzamide
CID 2469146
(4-methoxycarbonylphenyl)methyl 3-[[2-chloro-5-(trifluoromethyl)phenyl]-[(4-methoxycarbonylphenyl)methyl]sulfamoyl]benzoate
CID 3962017

Frequently Asked Questions

What is the IUPAC name of naphthalen-1-yl 3-[benzyl-(2-chlorophenyl)sulfamoyl]benzoate?
The IUPAC name of naphthalen-1-yl 3-[benzyl-(2-chlorophenyl)sulfamoyl]benzoate (CID 2397579) is naphthalen-1-yl 3-[benzyl-(2-chlorophenyl)sulfamoyl]benzoate.
What is the SMILES notation for naphthalen-1-yl 3-[benzyl-(2-chlorophenyl)sulfamoyl]benzoate?
The canonical SMILES for naphthalen-1-yl 3-[benzyl-(2-chlorophenyl)sulfamoyl]benzoate is O=C(Oc1cccc2ccccc12)c1cccc(S(=O)(=O)N(Cc2ccccc2)c2ccccc2Cl)c1.
What is the InChIKey of naphthalen-1-yl 3-[benzyl-(2-chlorophenyl)sulfamoyl]benzoate?
The InChIKey is UGZNKMSDIMCZOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H22ClNO4S/c31-27-17-6-7-18-28(27)32(21-22-10-2-1-3-11-22)37(34,35)25-15-8-14-24(20-25)30(33)36-29-19-9-13-23-12-4-5-16-26(23)29/h1-20H,21H2.
What are the key properties of naphthalen-1-yl 3-[benzyl-(2-chlorophenyl)sulfamoyl]benzoate?
naphthalen-1-yl 3-[benzyl-(2-chlorophenyl)sulfamoyl]benzoate has a molecular weight of 528.03 g/mol, XLogP of 7.11, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for naphthalen-1-yl 3-[benzyl-(2-chlorophenyl)sulfamoyl]benzoate is sourced from PubChem (CID 2397579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).