4-bromo-N-[3-[[1-(2,3-dihydro-1H-inden-2-yl)-2-methylpropan-2-yl]amino]-2-hydroxypropyl]-N-methylbenzenesulfonamide

C23H31BrN2O3S — CID 67059029

IUPAC4-bromo-N-[3-[[1-(2,3-dihydro-1H-inden-2-yl)-2-methylpropan-2-yl]amino]-2-hydroxypropyl]-N-methylbenzenesulfonamide
SMILESCN(CC(O)CNC(C)(C)CC1Cc2ccccc2C1)S(=O)(=O)c1ccc(Br)cc1
InChIInChI=1S/C23H31BrN2O3S/c1-23(2,14-17-12-18-6-4-5-7-19(18)13-17)25-15-21(27)16-26(3)30(28,29)22-10-8-20(24)9-11-22/h4-11,17,21,25,27H,12-16H2,1-3H3
InChIKeyJJCWYWPDQOTICL-UHFFFAOYSA-N
MW495.48 g/mol
LogP3.60
Rot. Bonds9

About 4-bromo-N-[3-[[1-(2,3-dihydro-1H-inden-2-yl)-2-methylpropan-2-yl]amino]-2-hydroxypropyl]-N-methylbenzenesulfonamide

4-bromo-N-[3-[[1-(2,3-dihydro-1H-inden-2-yl)-2-methylpropan-2-yl]amino]-2-hydroxypropyl]-N-methylbenzenesulfonamide (PubChem CID 67059029) has the molecular formula C23H31BrN2O3S and a molecular weight of 495.48 g/mol. Its IUPAC name is 4-bromo-N-[3-[[1-(2,3-dihydro-1H-inden-2-yl)-2-methylpropan-2-yl]amino]-2-hydroxypropyl]-N-methylbenzenesulfonamide.

Molecular Properties

Compound Name4-bromo-N-[3-[[1-(2,3-dihydro-1H-inden-2-yl)-2-methylpropan-2-yl]amino]-2-hydroxypropyl]-N-methylbenzenesulfonamide
PubChem CID67059029
Molecular FormulaC23H31BrN2O3S
Molecular Weight495.48 g/mol
Exact Mass494.12
IUPAC Name4-bromo-N-[3-[[1-(2,3-dihydro-1H-inden-2-yl)-2-methylpropan-2-yl]amino]-2-hydroxypropyl]-N-methylbenzenesulfonamide
SMILESCN(CC(O)CNC(C)(C)CC1Cc2ccccc2C1)S(=O)(=O)c1ccc(Br)cc1
InChIInChI=1S/C23H31BrN2O3S/c1-23(2,14-17-12-18-6-4-5-7-19(18)13-17)25-15-21(27)16-26(3)30(28,29)22-10-8-20(24)9-11-22/h4-11,17,21,25,27H,12-16H2,1-3H3
InChIKeyJJCWYWPDQOTICL-UHFFFAOYSA-N
XLogP3.60
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.48
LogP ≤ 53.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(E)-3-[4-[[3-[[1-(2,3-dihydro-1H-inden-2-yl)-2-methylpropan-2-yl]amino]-2-hydroxypropyl]-methylsulfamoyl]phenyl]prop-2-enoic acid
CID 67059319
5-bromo-N-[(2R)-3-[[1-(2,3-dihydro-1H-inden-2-yl)-2-methylpropan-2-yl]amino]-2-hydroxypropyl]-2-methoxy-N-methylbenzenesulfonamide
CID 59162768
CID 89119201
CID 89119201
3-[4-[[3-[[1-(2,3-dihydro-1H-inden-2-yl)-2-methylpropan-2-yl]amino]-2-hydroxypropyl]-methylsulfamoyl]phenyl]benzoic acid
CID 67058896
5-[4-[[(2R)-3-[[1-(2,3-dihydro-1H-inden-2-yl)-2-methylpropan-2-yl]amino]-2-hydroxypropyl]-methylsulfamoyl]phenyl]-2-fluorobenzoic acid
CID 59162111
5-[4-[[3-[[1-(2,3-dihydro-1H-inden-2-yl)-2-methylpropan-2-yl]amino]-2-hydroxypropyl]-methylsulfamoyl]phenyl]-2-fluorobenzoic acid
CID 67058822
3-[3-[[(2R)-3-[[1-(2,3-dihydro-1H-inden-2-yl)-2-methylpropan-2-yl]amino]-2-hydroxypropyl]-methylsulfamoyl]phenyl]benzoic acid
CID 59162117
1-[[1-(2,3-dihydro-1H-inden-2-yl)-2-methylpropan-2-yl]amino]-3-(dimethylamino)propan-2-ol
CID 143905658
5-[3-[[(2R)-3-[[1-(2,3-dihydro-1H-inden-2-yl)-2-methylpropan-2-yl]amino]-2-hydroxypropyl]-methylsulfamoyl]phenyl]thiophene-2-carboxylic acid
CID 59162616
4-[3-chloro-5-[[3-[[1-(2,3-dihydro-1H-inden-2-yl)-2-methylpropan-2-yl]amino]-2-hydroxypropyl]-methylsulfamoyl]phenyl]butanoic acid
CID 67059311
4-[3-[[(2R)-3-[[1-(2,3-dihydro-1H-inden-2-yl)-2-methylpropan-2-yl]amino]-2-hydroxypropyl]-methylsulfamoyl]-5-fluorophenyl]butanoic acid
CID 59162676
3-chloro-4-[3-[[3-[[1-(2,3-dihydro-1H-inden-2-yl)-2-methylpropan-2-yl]amino]-2-hydroxypropyl]-methylsulfamoyl]phenyl]benzoic acid
CID 67059314

Frequently Asked Questions

What is the IUPAC name of 4-bromo-N-[3-[[1-(2,3-dihydro-1H-inden-2-yl)-2-methylpropan-2-yl]amino]-2-hydroxypropyl]-N-methylbenzenesulfonamide?
The IUPAC name of 4-bromo-N-[3-[[1-(2,3-dihydro-1H-inden-2-yl)-2-methylpropan-2-yl]amino]-2-hydroxypropyl]-N-methylbenzenesulfonamide (CID 67059029) is 4-bromo-N-[3-[[1-(2,3-dihydro-1H-inden-2-yl)-2-methylpropan-2-yl]amino]-2-hydroxypropyl]-N-methylbenzenesulfonamide.
What is the SMILES notation for 4-bromo-N-[3-[[1-(2,3-dihydro-1H-inden-2-yl)-2-methylpropan-2-yl]amino]-2-hydroxypropyl]-N-methylbenzenesulfonamide?
The canonical SMILES for 4-bromo-N-[3-[[1-(2,3-dihydro-1H-inden-2-yl)-2-methylpropan-2-yl]amino]-2-hydroxypropyl]-N-methylbenzenesulfonamide is CN(CC(O)CNC(C)(C)CC1Cc2ccccc2C1)S(=O)(=O)c1ccc(Br)cc1.
What is the InChIKey of 4-bromo-N-[3-[[1-(2,3-dihydro-1H-inden-2-yl)-2-methylpropan-2-yl]amino]-2-hydroxypropyl]-N-methylbenzenesulfonamide?
The InChIKey is JJCWYWPDQOTICL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H31BrN2O3S/c1-23(2,14-17-12-18-6-4-5-7-19(18)13-17)25-15-21(27)16-26(3)30(28,29)22-10-8-20(24)9-11-22/h4-11,17,21,25,27H,12-16H2,1-3H3.
What are the key properties of 4-bromo-N-[3-[[1-(2,3-dihydro-1H-inden-2-yl)-2-methylpropan-2-yl]amino]-2-hydroxypropyl]-N-methylbenzenesulfonamide?
4-bromo-N-[3-[[1-(2,3-dihydro-1H-inden-2-yl)-2-methylpropan-2-yl]amino]-2-hydroxypropyl]-N-methylbenzenesulfonamide has a molecular weight of 495.48 g/mol, XLogP of 3.60, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-N-[3-[[1-(2,3-dihydro-1H-inden-2-yl)-2-methylpropan-2-yl]amino]-2-hydroxypropyl]-N-methylbenzenesulfonamide is sourced from PubChem (CID 67059029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).