4-[1-(2,1,3-benzothiadiazol-5-ylsulfonyl)-5-chloroindol-2-yl]butanoic acid

C18H14ClN3O4S2 — CID 68676158

IUPAC4-[1-(2,1,3-benzothiadiazol-5-ylsulfonyl)-5-chloroindol-2-yl]butanoic acid
SMILESO=C(O)CCCc1cc2cc(Cl)ccc2n1S(=O)(=O)c1ccc2nsnc2c1
InChIInChI=1S/C18H14ClN3O4S2/c19-12-4-7-17-11(8-12)9-13(2-1-3-18(23)24)22(17)28(25,26)14-5-6-15-16(10-14)21-27-20-15/h4-10H,1-3H2,(H,23,24)
InChIKeyGZYCZPILQMFQLH-UHFFFAOYSA-N
MW435.91 g/mol
LogP3.94
Rot. Bonds6

About 4-[1-(2,1,3-benzothiadiazol-5-ylsulfonyl)-5-chloroindol-2-yl]butanoic acid

4-[1-(2,1,3-benzothiadiazol-5-ylsulfonyl)-5-chloroindol-2-yl]butanoic acid (PubChem CID 68676158) has the molecular formula C18H14ClN3O4S2 and a molecular weight of 435.91 g/mol. Its IUPAC name is 4-[1-(2,1,3-benzothiadiazol-5-ylsulfonyl)-5-chloroindol-2-yl]butanoic acid.

Molecular Properties

Compound Name4-[1-(2,1,3-benzothiadiazol-5-ylsulfonyl)-5-chloroindol-2-yl]butanoic acid
PubChem CID68676158
Molecular FormulaC18H14ClN3O4S2
Molecular Weight435.91 g/mol
Exact Mass435.01
IUPAC Name4-[1-(2,1,3-benzothiadiazol-5-ylsulfonyl)-5-chloroindol-2-yl]butanoic acid
SMILESO=C(O)CCCc1cc2cc(Cl)ccc2n1S(=O)(=O)c1ccc2nsnc2c1
InChIInChI=1S/C18H14ClN3O4S2/c19-12-4-7-17-11(8-12)9-13(2-1-3-18(23)24)22(17)28(25,26)14-5-6-15-16(10-14)21-27-20-15/h4-10H,1-3H2,(H,23,24)
InChIKeyGZYCZPILQMFQLH-UHFFFAOYSA-N
XLogP3.94
TPSA102.15 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.91
LogP ≤ 53.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

4-[5-Chloro-1-[(2-methyl-1,3-benzothiazol-6-yl)sulfonyl]indol-2-yl]butanoic acid
CID 16048150
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-(5-Chloro-1-naphthalen-1-ylsulfonylindol-2-yl)butanoic acid
CID 68676761
4-[5-Chloro-1-[(2-methyl-1,3-benzothiazol-5-yl)sulfonyl]indol-2-yl]butanoic acid
CID 68676782
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-[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
5-[1-(Benzenesulfonyl)-5-chloroindol-2-yl]pentanoic acid
CID 68675732
4-[1-(3H-benzimidazol-5-ylsulfonyl)-5-chloroindol-2-yl]butanoic acid
CID 68677705
2-[9-(Benzenesulfonyl)-6-chlorocarbazol-2-yl]propanoic acid
CID 16098426

Frequently Asked Questions

What is the IUPAC name of 4-[1-(2,1,3-benzothiadiazol-5-ylsulfonyl)-5-chloroindol-2-yl]butanoic acid?
The IUPAC name of 4-[1-(2,1,3-benzothiadiazol-5-ylsulfonyl)-5-chloroindol-2-yl]butanoic acid (CID 68676158) is 4-[1-(2,1,3-benzothiadiazol-5-ylsulfonyl)-5-chloroindol-2-yl]butanoic acid.
What is the SMILES notation for 4-[1-(2,1,3-benzothiadiazol-5-ylsulfonyl)-5-chloroindol-2-yl]butanoic acid?
The canonical SMILES for 4-[1-(2,1,3-benzothiadiazol-5-ylsulfonyl)-5-chloroindol-2-yl]butanoic acid is O=C(O)CCCc1cc2cc(Cl)ccc2n1S(=O)(=O)c1ccc2nsnc2c1.
What is the InChIKey of 4-[1-(2,1,3-benzothiadiazol-5-ylsulfonyl)-5-chloroindol-2-yl]butanoic acid?
The InChIKey is GZYCZPILQMFQLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14ClN3O4S2/c19-12-4-7-17-11(8-12)9-13(2-1-3-18(23)24)22(17)28(25,26)14-5-6-15-16(10-14)21-27-20-15/h4-10H,1-3H2,(H,23,24).
What are the key properties of 4-[1-(2,1,3-benzothiadiazol-5-ylsulfonyl)-5-chloroindol-2-yl]butanoic acid?
4-[1-(2,1,3-benzothiadiazol-5-ylsulfonyl)-5-chloroindol-2-yl]butanoic acid has a molecular weight of 435.91 g/mol, XLogP of 3.94, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-(2,1,3-benzothiadiazol-5-ylsulfonyl)-5-chloroindol-2-yl]butanoic acid is sourced from PubChem (CID 68676158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).