4-(5-chloro-1-naphthalen-1-ylsulfonylindol-2-yl)butanoic acid

C22H18ClNO4S — CID 68676761

IUPAC4-(5-chloro-1-naphthalen-1-ylsulfonylindol-2-yl)butanoic acid
SMILESO=C(O)CCCc1cc2cc(Cl)ccc2n1S(=O)(=O)c1cccc2ccccc12
InChIInChI=1S/C22H18ClNO4S/c23-17-11-12-20-16(13-17)14-18(7-4-10-22(25)26)24(20)29(27,28)21-9-3-6-15-5-1-2-8-19(15)21/h1-3,5-6,8-9,11-14H,4,7,10H2,(H,25,26)
InChIKeyLLMJACNFUBKGBO-UHFFFAOYSA-N
MW427.91 g/mol
LogP5.09
Rot. Bonds6

About 4-(5-chloro-1-naphthalen-1-ylsulfonylindol-2-yl)butanoic acid

4-(5-chloro-1-naphthalen-1-ylsulfonylindol-2-yl)butanoic acid (PubChem CID 68676761) has the molecular formula C22H18ClNO4S and a molecular weight of 427.91 g/mol. Its IUPAC name is 4-(5-chloro-1-naphthalen-1-ylsulfonylindol-2-yl)butanoic acid.

Molecular Properties

Compound Name4-(5-chloro-1-naphthalen-1-ylsulfonylindol-2-yl)butanoic acid
PubChem CID68676761
Molecular FormulaC22H18ClNO4S
Molecular Weight427.91 g/mol
Exact Mass427.06
IUPAC Name4-(5-chloro-1-naphthalen-1-ylsulfonylindol-2-yl)butanoic acid
SMILESO=C(O)CCCc1cc2cc(Cl)ccc2n1S(=O)(=O)c1cccc2ccccc12
InChIInChI=1S/C22H18ClNO4S/c23-17-11-12-20-16(13-17)14-18(7-4-10-22(25)26)24(20)29(27,28)21-9-3-6-15-5-1-2-8-19(15)21/h1-3,5-6,8-9,11-14H,4,7,10H2,(H,25,26)
InChIKeyLLMJACNFUBKGBO-UHFFFAOYSA-N
XLogP5.09
TPSA76.37 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500427.91
LogP ≤ 55.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

[1-(4-Chloro-benzenesulfonyl)-5-fluoro-2-methyl-1H-indol-3-yl]-acetic acid
CID 11675335
3-[1-(Benzenesulfonyl)-5-chloroindol-2-yl]propanoic acid
CID 68674744
4-[1-(Benzenesulfonyl)-5-chloroindol-2-yl]-2,2-dimethylbutanoic acid
CID 68675602
4-[1-(2,1,3-Benzothiadiazol-5-ylsulfonyl)-5-chloroindol-2-yl]butanoic acid
CID 68676158
4-(5-Chloro-1-naphthalen-2-ylsulfonylindol-2-yl)butanoic acid
CID 68676826
4-[1-(Benzenesulfonyl)-5-chloroindol-2-yl]butanoic acid
CID 68677403
4-[1-(3-Chlorophenyl)sulfonyl-5-(trifluoromethyl)indol-2-yl]butanoic acid
CID 137633420
4-[1-(4-Chlorophenyl)sulfonyl-5-(trifluoromethyl)indol-2-yl]butanoic acid
CID 137637824
4-[5-Chloro-1-(3-methylphenyl)sulfonylindol-2-yl]butanoic acid
CID 137641115
4-[5-Chloro-1-(4-methylphenyl)sulfonylindol-2-yl]butanoic acid
CID 137654739
2-[6-Chloro-9-(4-chlorophenyl)sulfonylcarbazol-2-yl]propanoic acid
CID 16098411
2-[6-Chloro-9-[2,4,6-tri(propan-2-yl)phenyl]sulfonylcarbazol-2-yl]propanoic acid
CID 16098413

Frequently Asked Questions

What is the IUPAC name of 4-(5-chloro-1-naphthalen-1-ylsulfonylindol-2-yl)butanoic acid?
The IUPAC name of 4-(5-chloro-1-naphthalen-1-ylsulfonylindol-2-yl)butanoic acid (CID 68676761) is 4-(5-chloro-1-naphthalen-1-ylsulfonylindol-2-yl)butanoic acid.
What is the SMILES notation for 4-(5-chloro-1-naphthalen-1-ylsulfonylindol-2-yl)butanoic acid?
The canonical SMILES for 4-(5-chloro-1-naphthalen-1-ylsulfonylindol-2-yl)butanoic acid is O=C(O)CCCc1cc2cc(Cl)ccc2n1S(=O)(=O)c1cccc2ccccc12.
What is the InChIKey of 4-(5-chloro-1-naphthalen-1-ylsulfonylindol-2-yl)butanoic acid?
The InChIKey is LLMJACNFUBKGBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18ClNO4S/c23-17-11-12-20-16(13-17)14-18(7-4-10-22(25)26)24(20)29(27,28)21-9-3-6-15-5-1-2-8-19(15)21/h1-3,5-6,8-9,11-14H,4,7,10H2,(H,25,26).
What are the key properties of 4-(5-chloro-1-naphthalen-1-ylsulfonylindol-2-yl)butanoic acid?
4-(5-chloro-1-naphthalen-1-ylsulfonylindol-2-yl)butanoic acid has a molecular weight of 427.91 g/mol, XLogP of 5.09, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(5-chloro-1-naphthalen-1-ylsulfonylindol-2-yl)butanoic acid is sourced from PubChem (CID 68676761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).