[(2S)-1-(dimethylamino)-1-oxopropan-2-yl] 4-chloro-3-(2,3-dihydroindol-1-ylsulfonyl)benzoate

C20H21ClN2O5S — CID 93274371

IUPAC[(2S)-1-(dimethylamino)-1-oxopropan-2-yl] 4-chloro-3-(2,3-dihydroindol-1-ylsulfonyl)benzoate
SMILESC[C@H](OC(=O)c1ccc(Cl)c(S(=O)(=O)N2CCc3ccccc32)c1)C(=O)N(C)C
InChIInChI=1S/C20H21ClN2O5S/c1-13(19(24)22(2)3)28-20(25)15-8-9-16(21)18(12-15)29(26,27)23-11-10-14-6-4-5-7-17(14)23/h4-9,12-13H,10-11H2,1-3H3/t13-/m0/s1
InChIKeyIUSYRKCHBSKKJD-ZDUSSCGKSA-N
MW436.92 g/mol
LogP2.72
Rot. Bonds5

About [(2S)-1-(dimethylamino)-1-oxopropan-2-yl] 4-chloro-3-(2,3-dihydroindol-1-ylsulfonyl)benzoate

[(2S)-1-(dimethylamino)-1-oxopropan-2-yl] 4-chloro-3-(2,3-dihydroindol-1-ylsulfonyl)benzoate (PubChem CID 93274371) has the molecular formula C20H21ClN2O5S and a molecular weight of 436.92 g/mol. Its IUPAC name is [(2S)-1-(dimethylamino)-1-oxopropan-2-yl] 4-chloro-3-(2,3-dihydroindol-1-ylsulfonyl)benzoate.

Molecular Properties

Compound Name[(2S)-1-(dimethylamino)-1-oxopropan-2-yl] 4-chloro-3-(2,3-dihydroindol-1-ylsulfonyl)benzoate
PubChem CID93274371
Molecular FormulaC20H21ClN2O5S
Molecular Weight436.92 g/mol
Exact Mass436.09
IUPAC Name[(2S)-1-(dimethylamino)-1-oxopropan-2-yl] 4-chloro-3-(2,3-dihydroindol-1-ylsulfonyl)benzoate
SMILESC[C@H](OC(=O)c1ccc(Cl)c(S(=O)(=O)N2CCc3ccccc32)c1)C(=O)N(C)C
InChIInChI=1S/C20H21ClN2O5S/c1-13(19(24)22(2)3)28-20(25)15-8-9-16(21)18(12-15)29(26,27)23-11-10-14-6-4-5-7-17(14)23/h4-9,12-13H,10-11H2,1-3H3/t13-/m0/s1
InChIKeyIUSYRKCHBSKKJD-ZDUSSCGKSA-N
XLogP2.72
TPSA83.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.92
LogP ≤ 52.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze [(2S)-1-(dimethylamino)-1-oxopropan-2-yl] 4-chloro-3-(2,3-dihydroindol-1-ylsulfonyl)benzoate with MolForge

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Related Compounds

[(2R)-3-oxobutan-2-yl] 4-chloro-3-(2,3-dihydroindol-1-ylsulfonyl)benzoate
CID 9274404
[(2S)-1-amino-1-oxopropan-2-yl] 4-chloro-3-(2,3-dihydroindol-1-ylsulfonyl)benzoate
CID 2605283
[(2R)-1-(cyclopentylamino)-1-oxopropan-2-yl] 4-chloro-3-(2,3-dihydroindol-1-ylsulfonyl)benzoate
CID 2632242
[(2R)-1-(3-chloroanilino)-1-oxopropan-2-yl] 4-chloro-3-(2,3-dihydroindol-1-ylsulfonyl)benzoate
CID 2410495
[2-[di(propan-2-yl)amino]-2-oxoethyl] 4-chloro-3-(2,3-dihydroindol-1-ylsulfonyl)benzoate
CID 2605213
(2-amino-2-oxo-1-phenylethyl) 4-chloro-3-(2,3-dihydroindol-1-ylsulfonyl)benzoate
CID 55498688
propyl 4-chloro-3-(2,3-dihydroindol-1-ylsulfonyl)benzoate
CID 24530655
[1-(3-morpholin-4-ylsulfonylanilino)-1-oxopropan-2-yl] 4-chloro-3-(2,3-dihydroindol-1-ylsulfonyl)benzoate
CID 4846874
naphthalen-2-yl 4-chloro-3-(2,3-dihydroindol-1-ylsulfonyl)benzoate
CID 4599470
[4-chloro-3-(2,3-dihydroindol-1-ylsulfonyl)phenyl]-(2,3-dihydroindol-1-yl)methanone
CID 2083506
[1-(2,3-dihydroindol-1-yl)-1-oxopropan-2-yl] 4-chloro-3-sulfamoylbenzoate
CID 16537968
(2-bromo-3-pyridinyl) 4-chloro-3-(2,3-dihydroindol-1-ylsulfonyl)benzoate
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Frequently Asked Questions

What is the IUPAC name of [(2S)-1-(dimethylamino)-1-oxopropan-2-yl] 4-chloro-3-(2,3-dihydroindol-1-ylsulfonyl)benzoate?
The IUPAC name of [(2S)-1-(dimethylamino)-1-oxopropan-2-yl] 4-chloro-3-(2,3-dihydroindol-1-ylsulfonyl)benzoate (CID 93274371) is [(2S)-1-(dimethylamino)-1-oxopropan-2-yl] 4-chloro-3-(2,3-dihydroindol-1-ylsulfonyl)benzoate.
What is the SMILES notation for [(2S)-1-(dimethylamino)-1-oxopropan-2-yl] 4-chloro-3-(2,3-dihydroindol-1-ylsulfonyl)benzoate?
The canonical SMILES for [(2S)-1-(dimethylamino)-1-oxopropan-2-yl] 4-chloro-3-(2,3-dihydroindol-1-ylsulfonyl)benzoate is C[C@H](OC(=O)c1ccc(Cl)c(S(=O)(=O)N2CCc3ccccc32)c1)C(=O)N(C)C.
What is the InChIKey of [(2S)-1-(dimethylamino)-1-oxopropan-2-yl] 4-chloro-3-(2,3-dihydroindol-1-ylsulfonyl)benzoate?
The InChIKey is IUSYRKCHBSKKJD-ZDUSSCGKSA-N. The full InChI is InChI=1S/C20H21ClN2O5S/c1-13(19(24)22(2)3)28-20(25)15-8-9-16(21)18(12-15)29(26,27)23-11-10-14-6-4-5-7-17(14)23/h4-9,12-13H,10-11H2,1-3H3/t13-/m0/s1.
What are the key properties of [(2S)-1-(dimethylamino)-1-oxopropan-2-yl] 4-chloro-3-(2,3-dihydroindol-1-ylsulfonyl)benzoate?
[(2S)-1-(dimethylamino)-1-oxopropan-2-yl] 4-chloro-3-(2,3-dihydroindol-1-ylsulfonyl)benzoate has a molecular weight of 436.92 g/mol, XLogP of 2.72, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-(dimethylamino)-1-oxopropan-2-yl] 4-chloro-3-(2,3-dihydroindol-1-ylsulfonyl)benzoate is sourced from PubChem (CID 93274371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).