3-chloro-4-[3-[[3-[[1-(2,3-dihydro-1H-inden-2-yl)-2-methylpropan-2-yl]amino]-2-hydroxypropyl]-methylsulfamoyl]phenyl]benzoic acid

C30H35ClN2O5S — CID 67059314

IUPAC3-chloro-4-[3-[[3-[[1-(2,3-dihydro-1H-inden-2-yl)-2-methylpropan-2-yl]amino]-2-hydroxypropyl]-methylsulfamoyl]phenyl]benzoic acid
SMILESCN(CC(O)CNC(C)(C)CC1Cc2ccccc2C1)S(=O)(=O)c1cccc(-c2ccc(C(=O)O)cc2Cl)c1
InChIInChI=1S/C30H35ClN2O5S/c1-30(2,17-20-13-21-7-4-5-8-22(21)14-20)32-18-25(34)19-33(3)39(37,38)26-10-6-9-23(15-26)27-12-11-24(29(35)36)16-28(27)31/h4-12,15-16,20,25,32,34H,13-14,17-19H2,1-3H3,(H,35,36)
InChIKeyMXCRSDNKPITIPL-UHFFFAOYSA-N
MW571.14 g/mol
LogP4.86
Rot. Bonds11

About 3-chloro-4-[3-[[3-[[1-(2,3-dihydro-1H-inden-2-yl)-2-methylpropan-2-yl]amino]-2-hydroxypropyl]-methylsulfamoyl]phenyl]benzoic acid

3-chloro-4-[3-[[3-[[1-(2,3-dihydro-1H-inden-2-yl)-2-methylpropan-2-yl]amino]-2-hydroxypropyl]-methylsulfamoyl]phenyl]benzoic acid (PubChem CID 67059314) has the molecular formula C30H35ClN2O5S and a molecular weight of 571.14 g/mol. Its IUPAC name is 3-chloro-4-[3-[[3-[[1-(2,3-dihydro-1H-inden-2-yl)-2-methylpropan-2-yl]amino]-2-hydroxypropyl]-methylsulfamoyl]phenyl]benzoic acid.

Molecular Properties

Compound Name3-chloro-4-[3-[[3-[[1-(2,3-dihydro-1H-inden-2-yl)-2-methylpropan-2-yl]amino]-2-hydroxypropyl]-methylsulfamoyl]phenyl]benzoic acid
PubChem CID67059314
Molecular FormulaC30H35ClN2O5S
Molecular Weight571.14 g/mol
Exact Mass570.20
IUPAC Name3-chloro-4-[3-[[3-[[1-(2,3-dihydro-1H-inden-2-yl)-2-methylpropan-2-yl]amino]-2-hydroxypropyl]-methylsulfamoyl]phenyl]benzoic acid
SMILESCN(CC(O)CNC(C)(C)CC1Cc2ccccc2C1)S(=O)(=O)c1cccc(-c2ccc(C(=O)O)cc2Cl)c1
InChIInChI=1S/C30H35ClN2O5S/c1-30(2,17-20-13-21-7-4-5-8-22(21)14-20)32-18-25(34)19-33(3)39(37,38)26-10-6-9-23(15-26)27-12-11-24(29(35)36)16-28(27)31/h4-12,15-16,20,25,32,34H,13-14,17-19H2,1-3H3,(H,35,36)
InChIKeyMXCRSDNKPITIPL-UHFFFAOYSA-N
XLogP4.86
TPSA106.94 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500571.14
LogP ≤ 54.86
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-chloro-4-[3-[[3-[[1-(2,3-dihydro-1H-inden-2-yl)-2-methylpropan-2-yl]amino]-2-hydroxypropyl]-methylsulfamoyl]phenyl]benzoic acid?
The IUPAC name of 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) is 3-chloro-4-[3-[[3-[[1-(2,3-dihydro-1H-inden-2-yl)-2-methylpropan-2-yl]amino]-2-hydroxypropyl]-methylsulfamoyl]phenyl]benzoic acid.
What is the SMILES notation for 3-chloro-4-[3-[[3-[[1-(2,3-dihydro-1H-inden-2-yl)-2-methylpropan-2-yl]amino]-2-hydroxypropyl]-methylsulfamoyl]phenyl]benzoic acid?
The canonical SMILES for 3-chloro-4-[3-[[3-[[1-(2,3-dihydro-1H-inden-2-yl)-2-methylpropan-2-yl]amino]-2-hydroxypropyl]-methylsulfamoyl]phenyl]benzoic acid is CN(CC(O)CNC(C)(C)CC1Cc2ccccc2C1)S(=O)(=O)c1cccc(-c2ccc(C(=O)O)cc2Cl)c1.
What is the InChIKey of 3-chloro-4-[3-[[3-[[1-(2,3-dihydro-1H-inden-2-yl)-2-methylpropan-2-yl]amino]-2-hydroxypropyl]-methylsulfamoyl]phenyl]benzoic acid?
The InChIKey is MXCRSDNKPITIPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H35ClN2O5S/c1-30(2,17-20-13-21-7-4-5-8-22(21)14-20)32-18-25(34)19-33(3)39(37,38)26-10-6-9-23(15-26)27-12-11-24(29(35)36)16-28(27)31/h4-12,15-16,20,25,32,34H,13-14,17-19H2,1-3H3,(H,35,36).
What are the key properties of 3-chloro-4-[3-[[3-[[1-(2,3-dihydro-1H-inden-2-yl)-2-methylpropan-2-yl]amino]-2-hydroxypropyl]-methylsulfamoyl]phenyl]benzoic acid?
3-chloro-4-[3-[[3-[[1-(2,3-dihydro-1H-inden-2-yl)-2-methylpropan-2-yl]amino]-2-hydroxypropyl]-methylsulfamoyl]phenyl]benzoic acid has a molecular weight of 571.14 g/mol, XLogP of 4.86, 11 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-4-[3-[[3-[[1-(2,3-dihydro-1H-inden-2-yl)-2-methylpropan-2-yl]amino]-2-hydroxypropyl]-methylsulfamoyl]phenyl]benzoic acid is sourced from PubChem (CID 67059314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).