1-(benzenesulfonyl)-4-chloro-3-(2,6-dimethylmorpholin-4-yl)sulfonylindole-2-carboxylic acid

C21H21ClN2O7S2 — CID 69176834

IUPAC1-(benzenesulfonyl)-4-chloro-3-(2,6-dimethylmorpholin-4-yl)sulfonylindole-2-carboxylic acid
SMILESCC1CN(S(=O)(=O)c2c(C(=O)O)n(S(=O)(=O)c3ccccc3)c3cccc(Cl)c23)CC(C)O1
InChIInChI=1S/C21H21ClN2O7S2/c1-13-11-23(12-14(2)31-13)33(29,30)20-18-16(22)9-6-10-17(18)24(19(20)21(25)26)32(27,28)15-7-4-3-5-8-15/h3-10,13-14H,11-12H2,1-2H3,(H,25,26)
InChIKeyDYGAANJFHRVAQZ-UHFFFAOYSA-N
MW512.99 g/mol
LogP3.03
Rot. Bonds5

About 1-(benzenesulfonyl)-4-chloro-3-(2,6-dimethylmorpholin-4-yl)sulfonylindole-2-carboxylic acid

1-(benzenesulfonyl)-4-chloro-3-(2,6-dimethylmorpholin-4-yl)sulfonylindole-2-carboxylic acid (PubChem CID 69176834) has the molecular formula C21H21ClN2O7S2 and a molecular weight of 512.99 g/mol. Its IUPAC name is 1-(benzenesulfonyl)-4-chloro-3-(2,6-dimethylmorpholin-4-yl)sulfonylindole-2-carboxylic acid.

Molecular Properties

Compound Name1-(benzenesulfonyl)-4-chloro-3-(2,6-dimethylmorpholin-4-yl)sulfonylindole-2-carboxylic acid
PubChem CID69176834
Molecular FormulaC21H21ClN2O7S2
Molecular Weight512.99 g/mol
Exact Mass512.05
IUPAC Name1-(benzenesulfonyl)-4-chloro-3-(2,6-dimethylmorpholin-4-yl)sulfonylindole-2-carboxylic acid
SMILESCC1CN(S(=O)(=O)c2c(C(=O)O)n(S(=O)(=O)c3ccccc3)c3cccc(Cl)c23)CC(C)O1
InChIInChI=1S/C21H21ClN2O7S2/c1-13-11-23(12-14(2)31-13)33(29,30)20-18-16(22)9-6-10-17(18)24(19(20)21(25)26)32(27,28)15-7-4-3-5-8-15/h3-10,13-14H,11-12H2,1-2H3,(H,25,26)
InChIKeyDYGAANJFHRVAQZ-UHFFFAOYSA-N
XLogP3.03
TPSA122.98 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500512.99
LogP ≤ 53.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

3-[(2S,6R)-2,6-dimethylmorpholin-4-yl]sulfonylbenzoic acid
CID 690608
[1-(benzenesulfonyl)piperidin-4-yl]-[(2R,6R)-2,6-dimethylmorpholin-4-yl]methanone
CID 1190402
(2-chlorophenyl) 4-[(2R,6S)-2,6-dimethylmorpholin-4-yl]sulfonylbenzoate
CID 8764453
N-(2-chlorophenyl)-3-[(2S,6S)-2,6-dimethylmorpholin-4-yl]sulfonylbenzamide
CID 40844699
2,6-dimethyl-4-(4-phenylphenyl)sulfonylmorpholine
CID 3274124
1-(benzenesulfonyl)-3-chlorosulfonylindole-2-carboxylic acid
CID 87784362
4-[(2S,6R)-2,6-dimethylmorpholin-4-yl]sulfonylbenzoate
CID 2049567
(2S,6S)-4-[1-(benzenesulfonyl)piperidin-4-yl]-2,6-dimethylmorpholine
CID 949390
4-chloro-3-(2,6-dimethylmorpholin-4-yl)sulfonylbenzoic acid
CID 3851171
N-(3-chloro-2-methylphenyl)-4-(2,6-dimethylmorpholin-4-yl)sulfonylbenzamide
CID 18074383
(2S)-1-[4-(benzenesulfonyl)piperazin-1-yl]-2-[(2S,6S)-2,6-dimethylmorpholin-4-yl]propan-1-one
CID 9249167
3,5-dichloro-4-(2,6-dimethylmorpholin-4-yl)sulfonylaniline
CID 43257069

Frequently Asked Questions

What is the IUPAC name of 1-(benzenesulfonyl)-4-chloro-3-(2,6-dimethylmorpholin-4-yl)sulfonylindole-2-carboxylic acid?
The IUPAC name of 1-(benzenesulfonyl)-4-chloro-3-(2,6-dimethylmorpholin-4-yl)sulfonylindole-2-carboxylic acid (CID 69176834) is 1-(benzenesulfonyl)-4-chloro-3-(2,6-dimethylmorpholin-4-yl)sulfonylindole-2-carboxylic acid.
What is the SMILES notation for 1-(benzenesulfonyl)-4-chloro-3-(2,6-dimethylmorpholin-4-yl)sulfonylindole-2-carboxylic acid?
The canonical SMILES for 1-(benzenesulfonyl)-4-chloro-3-(2,6-dimethylmorpholin-4-yl)sulfonylindole-2-carboxylic acid is CC1CN(S(=O)(=O)c2c(C(=O)O)n(S(=O)(=O)c3ccccc3)c3cccc(Cl)c23)CC(C)O1.
What is the InChIKey of 1-(benzenesulfonyl)-4-chloro-3-(2,6-dimethylmorpholin-4-yl)sulfonylindole-2-carboxylic acid?
The InChIKey is DYGAANJFHRVAQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21ClN2O7S2/c1-13-11-23(12-14(2)31-13)33(29,30)20-18-16(22)9-6-10-17(18)24(19(20)21(25)26)32(27,28)15-7-4-3-5-8-15/h3-10,13-14H,11-12H2,1-2H3,(H,25,26).
What are the key properties of 1-(benzenesulfonyl)-4-chloro-3-(2,6-dimethylmorpholin-4-yl)sulfonylindole-2-carboxylic acid?
1-(benzenesulfonyl)-4-chloro-3-(2,6-dimethylmorpholin-4-yl)sulfonylindole-2-carboxylic acid has a molecular weight of 512.99 g/mol, XLogP of 3.03, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(benzenesulfonyl)-4-chloro-3-(2,6-dimethylmorpholin-4-yl)sulfonylindole-2-carboxylic acid is sourced from PubChem (CID 69176834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).