4-[2-(5-bromo-2-methyl-2,3-dihydroindol-1-yl)-2-oxoethoxy]-3-methyl-N-(2-methylpropyl)benzenesulfonamide

C22H27BrN2O4S — CID 133238931

IUPAC4-[2-(5-bromo-2-methyl-2,3-dihydroindol-1-yl)-2-oxoethoxy]-3-methyl-N-(2-methylpropyl)benzenesulfonamide
SMILESCc1cc(S(=O)(=O)NCC(C)C)ccc1OCC(=O)N1c2ccc(Br)cc2CC1C
InChIInChI=1S/C22H27BrN2O4S/c1-14(2)12-24-30(27,28)19-6-8-21(15(3)9-19)29-13-22(26)25-16(4)10-17-11-18(23)5-7-20(17)25/h5-9,11,14,16,24H,10,12-13H2,1-4H3
InChIKeyVMFLHGFIOXPNQE-UHFFFAOYSA-N
MW495.44 g/mol
LogP4.05
Rot. Bonds7

About 4-[2-(5-bromo-2-methyl-2,3-dihydroindol-1-yl)-2-oxoethoxy]-3-methyl-N-(2-methylpropyl)benzenesulfonamide

4-[2-(5-bromo-2-methyl-2,3-dihydroindol-1-yl)-2-oxoethoxy]-3-methyl-N-(2-methylpropyl)benzenesulfonamide (PubChem CID 133238931) has the molecular formula C22H27BrN2O4S and a molecular weight of 495.44 g/mol. Its IUPAC name is 4-[2-(5-bromo-2-methyl-2,3-dihydroindol-1-yl)-2-oxoethoxy]-3-methyl-N-(2-methylpropyl)benzenesulfonamide.

Molecular Properties

Compound Name4-[2-(5-bromo-2-methyl-2,3-dihydroindol-1-yl)-2-oxoethoxy]-3-methyl-N-(2-methylpropyl)benzenesulfonamide
PubChem CID133238931
Molecular FormulaC22H27BrN2O4S
Molecular Weight495.44 g/mol
Exact Mass494.09
IUPAC Name4-[2-(5-bromo-2-methyl-2,3-dihydroindol-1-yl)-2-oxoethoxy]-3-methyl-N-(2-methylpropyl)benzenesulfonamide
SMILESCc1cc(S(=O)(=O)NCC(C)C)ccc1OCC(=O)N1c2ccc(Br)cc2CC1C
InChIInChI=1S/C22H27BrN2O4S/c1-14(2)12-24-30(27,28)19-6-8-21(15(3)9-19)29-13-22(26)25-16(4)10-17-11-18(23)5-7-20(17)25/h5-9,11,14,16,24H,10,12-13H2,1-4H3
InChIKeyVMFLHGFIOXPNQE-UHFFFAOYSA-N
XLogP4.05
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.44
LogP ≤ 54.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-[2-(5-bromo-2-methyl-2,3-dihydroindol-1-yl)-2-oxoethoxy]-N-cyclohexyl-3-methylbenzenesulfonamide
CID 133238941
4-[2-(5-bromo-2-methyl-2,3-dihydroindol-1-yl)-2-oxoethoxy]-3-chloro-N-cyclopentylbenzenesulfonamide
CID 133239031
4-[2-(azepan-1-yl)-2-oxoethoxy]-3-methyl-N-(2-methylpropyl)benzenesulfonamide
CID 2221977
N,N,3-trimethyl-4-[2-(2-methyl-2,3-dihydroindol-1-yl)-2-oxoethoxy]benzenesulfonamide
CID 133239000
(5-bromo-2-methyl-2,3-dihydroindol-1-yl)-[1-(4-ethoxy-3-methylphenyl)sulfonylpiperidin-4-yl]methanone
CID 133163367
N-benzyl-N-[2-(5-bromo-2-methyl-2,3-dihydroindol-1-yl)-2-oxoethyl]-4-methoxy-3-methylbenzenesulfonamide
CID 133180012
3-methyl-N-(2-methylpropyl)-4-[2-oxo-2-(4-phenylpiperazin-1-yl)ethoxy]benzenesulfonamide
CID 2983724
4-[2-(4-benzhydrylpiperazin-1-yl)-2-oxoethoxy]-3-methyl-N-(2-methylpropyl)benzenesulfonamide
CID 126386981
N-(2-methoxyethyl)-2-[2-methyl-4-(2-methylpropylsulfamoyl)phenoxy]acetamide
CID 126385177
[(2R)-5-bromo-2-methyl-2,3-dihydroindol-1-yl]-[(3S)-1-(4-ethoxy-3-methylphenyl)sulfonylpiperidin-3-yl]methanone
CID 125049827
1-(5-bromo-2-methyl-2,3-dihydroindol-1-yl)-2-[4-(2,3-dihydroindol-1-ylsulfonyl)phenoxy]ethanone
CID 133159945
2-[2-methyl-4-(2-methylpropylsulfamoyl)phenoxy]-N-(2-methylphenyl)acetamide
CID 1266199

Frequently Asked Questions

What is the IUPAC name of 4-[2-(5-bromo-2-methyl-2,3-dihydroindol-1-yl)-2-oxoethoxy]-3-methyl-N-(2-methylpropyl)benzenesulfonamide?
The IUPAC name of 4-[2-(5-bromo-2-methyl-2,3-dihydroindol-1-yl)-2-oxoethoxy]-3-methyl-N-(2-methylpropyl)benzenesulfonamide (CID 133238931) is 4-[2-(5-bromo-2-methyl-2,3-dihydroindol-1-yl)-2-oxoethoxy]-3-methyl-N-(2-methylpropyl)benzenesulfonamide.
What is the SMILES notation for 4-[2-(5-bromo-2-methyl-2,3-dihydroindol-1-yl)-2-oxoethoxy]-3-methyl-N-(2-methylpropyl)benzenesulfonamide?
The canonical SMILES for 4-[2-(5-bromo-2-methyl-2,3-dihydroindol-1-yl)-2-oxoethoxy]-3-methyl-N-(2-methylpropyl)benzenesulfonamide is Cc1cc(S(=O)(=O)NCC(C)C)ccc1OCC(=O)N1c2ccc(Br)cc2CC1C.
What is the InChIKey of 4-[2-(5-bromo-2-methyl-2,3-dihydroindol-1-yl)-2-oxoethoxy]-3-methyl-N-(2-methylpropyl)benzenesulfonamide?
The InChIKey is VMFLHGFIOXPNQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27BrN2O4S/c1-14(2)12-24-30(27,28)19-6-8-21(15(3)9-19)29-13-22(26)25-16(4)10-17-11-18(23)5-7-20(17)25/h5-9,11,14,16,24H,10,12-13H2,1-4H3.
What are the key properties of 4-[2-(5-bromo-2-methyl-2,3-dihydroindol-1-yl)-2-oxoethoxy]-3-methyl-N-(2-methylpropyl)benzenesulfonamide?
4-[2-(5-bromo-2-methyl-2,3-dihydroindol-1-yl)-2-oxoethoxy]-3-methyl-N-(2-methylpropyl)benzenesulfonamide has a molecular weight of 495.44 g/mol, XLogP of 4.05, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(5-bromo-2-methyl-2,3-dihydroindol-1-yl)-2-oxoethoxy]-3-methyl-N-(2-methylpropyl)benzenesulfonamide is sourced from PubChem (CID 133238931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).