4-chloro-5-[4-(2,5-dichlorophenyl)sulfonyl-1,4-diazepan-1-yl]-1-benzofuran-2-carboxylic acid

C20H17Cl3N2O5S — CID 67202583

IUPAC4-chloro-5-[4-(2,5-dichlorophenyl)sulfonyl-1,4-diazepan-1-yl]-1-benzofuran-2-carboxylic acid
SMILESO=C(O)c1cc2c(Cl)c(N3CCCN(S(=O)(=O)c4cc(Cl)ccc4Cl)CC3)ccc2o1
InChIInChI=1S/C20H17Cl3N2O5S/c21-12-2-3-14(22)18(10-12)31(28,29)25-7-1-6-24(8-9-25)15-4-5-16-13(19(15)23)11-17(30-16)20(26)27/h2-5,10-11H,1,6-9H2,(H,26,27)
InChIKeyHNMBBJUDGSUSTF-UHFFFAOYSA-N
MW503.79 g/mol
LogP4.99
Rot. Bonds4

About 4-chloro-5-[4-(2,5-dichlorophenyl)sulfonyl-1,4-diazepan-1-yl]-1-benzofuran-2-carboxylic acid

4-chloro-5-[4-(2,5-dichlorophenyl)sulfonyl-1,4-diazepan-1-yl]-1-benzofuran-2-carboxylic acid (PubChem CID 67202583) has the molecular formula C20H17Cl3N2O5S and a molecular weight of 503.79 g/mol. Its IUPAC name is 4-chloro-5-[4-(2,5-dichlorophenyl)sulfonyl-1,4-diazepan-1-yl]-1-benzofuran-2-carboxylic acid.

Molecular Properties

Compound Name4-chloro-5-[4-(2,5-dichlorophenyl)sulfonyl-1,4-diazepan-1-yl]-1-benzofuran-2-carboxylic acid
PubChem CID67202583
Molecular FormulaC20H17Cl3N2O5S
Molecular Weight503.79 g/mol
Exact Mass501.99
IUPAC Name4-chloro-5-[4-(2,5-dichlorophenyl)sulfonyl-1,4-diazepan-1-yl]-1-benzofuran-2-carboxylic acid
SMILESO=C(O)c1cc2c(Cl)c(N3CCCN(S(=O)(=O)c4cc(Cl)ccc4Cl)CC3)ccc2o1
InChIInChI=1S/C20H17Cl3N2O5S/c21-12-2-3-14(22)18(10-12)31(28,29)25-7-1-6-24(8-9-25)15-4-5-16-13(19(15)23)11-17(30-16)20(26)27/h2-5,10-11H,1,6-9H2,(H,26,27)
InChIKeyHNMBBJUDGSUSTF-UHFFFAOYSA-N
XLogP4.99
TPSA91.06 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500503.79
LogP ≤ 54.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

4-chloro-5-[4-(2,3-dichlorophenyl)sulfonylpiperazin-1-yl]-1-benzofuran-2-carboxylic acid
CID 67203207
1-(2,5-dichlorophenyl)sulfonylpyrrolidine
CID 767694
4-chloro-5-[4-[(3,5-dimethoxyphenyl)methyl]piperazin-1-yl]-1-benzofuran-2-carboxylic acid
CID 67199150
1-(2,5-dichlorophenyl)sulfonylpiperidine-3-carboxylic acid
CID 2971952
[4-(2,5-dichlorophenyl)sulfonylpiperazin-1-yl]-pyrrolidin-1-ylmethanone
CID 16615041
7-chloro-4-[4-(2,5-dichlorophenyl)sulfonylpiperazin-1-yl]quinoline
CID 71658756
2-[4-(2,5-dichlorophenyl)sulfonylpiperazin-1-yl]acetamide
CID 4194583
(2S)-2-amino-1-[4-(2,5-dichlorophenyl)sulfonylpiperazin-1-yl]propan-1-one;hydrochloride
CID 119265676
1-[4-[4-(2,5-dichlorophenyl)sulfonylpiperazin-1-yl]-3-nitrophenyl]ethanone
CID 25336969
1-(2-chloroethyl)-4-(2,5-dichlorophenyl)sulfonyl-1,4-diazepane
CID 63397365
4-chloro-N-[5-chloro-2-(4-methylpiperazin-1-yl)phenyl]-3-pyrrolidin-1-ylsulfonylbenzamide
CID 4796502
4-[6-[4-(2,5-dichlorophenyl)sulfonylpiperazin-1-yl]pyridazin-3-yl]morpholine
CID 121053132

Frequently Asked Questions

What is the IUPAC name of 4-chloro-5-[4-(2,5-dichlorophenyl)sulfonyl-1,4-diazepan-1-yl]-1-benzofuran-2-carboxylic acid?
The IUPAC name of 4-chloro-5-[4-(2,5-dichlorophenyl)sulfonyl-1,4-diazepan-1-yl]-1-benzofuran-2-carboxylic acid (CID 67202583) is 4-chloro-5-[4-(2,5-dichlorophenyl)sulfonyl-1,4-diazepan-1-yl]-1-benzofuran-2-carboxylic acid.
What is the SMILES notation for 4-chloro-5-[4-(2,5-dichlorophenyl)sulfonyl-1,4-diazepan-1-yl]-1-benzofuran-2-carboxylic acid?
The canonical SMILES for 4-chloro-5-[4-(2,5-dichlorophenyl)sulfonyl-1,4-diazepan-1-yl]-1-benzofuran-2-carboxylic acid is O=C(O)c1cc2c(Cl)c(N3CCCN(S(=O)(=O)c4cc(Cl)ccc4Cl)CC3)ccc2o1.
What is the InChIKey of 4-chloro-5-[4-(2,5-dichlorophenyl)sulfonyl-1,4-diazepan-1-yl]-1-benzofuran-2-carboxylic acid?
The InChIKey is HNMBBJUDGSUSTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17Cl3N2O5S/c21-12-2-3-14(22)18(10-12)31(28,29)25-7-1-6-24(8-9-25)15-4-5-16-13(19(15)23)11-17(30-16)20(26)27/h2-5,10-11H,1,6-9H2,(H,26,27).
What are the key properties of 4-chloro-5-[4-(2,5-dichlorophenyl)sulfonyl-1,4-diazepan-1-yl]-1-benzofuran-2-carboxylic acid?
4-chloro-5-[4-(2,5-dichlorophenyl)sulfonyl-1,4-diazepan-1-yl]-1-benzofuran-2-carboxylic acid has a molecular weight of 503.79 g/mol, XLogP of 4.99, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-5-[4-(2,5-dichlorophenyl)sulfonyl-1,4-diazepan-1-yl]-1-benzofuran-2-carboxylic acid is sourced from PubChem (CID 67202583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).