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

C31H34ClF3N2O5S — CID 59162061

IUPAC2-chloro-4-[4-[[(2R)-3-[[1-(2,3-dihydro-1H-inden-2-yl)-2-methylpropan-2-yl]amino]-2-hydroxypropyl]-methylsulfamoyl]-3-(trifluoromethyl)phenyl]benzoic acid
SMILESCN(C[C@H](O)CNC(C)(C)CC1Cc2ccccc2C1)S(=O)(=O)c1ccc(-c2ccc(C(=O)O)c(Cl)c2)cc1C(F)(F)F
InChIInChI=1S/C31H34ClF3N2O5S/c1-30(2,16-19-12-20-6-4-5-7-21(20)13-19)36-17-24(38)18-37(3)43(41,42)28-11-9-22(14-26(28)31(33,34)35)23-8-10-25(29(39)40)27(32)15-23/h4-11,14-15,19,24,36,38H,12-13,16-18H2,1-3H3,(H,39,40)/t24-/m1/s1
InChIKeyWAYXBCXXPAONJI-XMMPIXPASA-N
MW639.14 g/mol
LogP5.88
Rot. Bonds11

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

2-chloro-4-[4-[[(2R)-3-[[1-(2,3-dihydro-1H-inden-2-yl)-2-methylpropan-2-yl]amino]-2-hydroxypropyl]-methylsulfamoyl]-3-(trifluoromethyl)phenyl]benzoic acid (PubChem CID 59162061) has the molecular formula C31H34ClF3N2O5S and a molecular weight of 639.14 g/mol. Its IUPAC name is 2-chloro-4-[4-[[(2R)-3-[[1-(2,3-dihydro-1H-inden-2-yl)-2-methylpropan-2-yl]amino]-2-hydroxypropyl]-methylsulfamoyl]-3-(trifluoromethyl)phenyl]benzoic acid.

Molecular Properties

Compound Name2-chloro-4-[4-[[(2R)-3-[[1-(2,3-dihydro-1H-inden-2-yl)-2-methylpropan-2-yl]amino]-2-hydroxypropyl]-methylsulfamoyl]-3-(trifluoromethyl)phenyl]benzoic acid
PubChem CID59162061
Molecular FormulaC31H34ClF3N2O5S
Molecular Weight639.14 g/mol
Exact Mass638.18
IUPAC Name2-chloro-4-[4-[[(2R)-3-[[1-(2,3-dihydro-1H-inden-2-yl)-2-methylpropan-2-yl]amino]-2-hydroxypropyl]-methylsulfamoyl]-3-(trifluoromethyl)phenyl]benzoic acid
SMILESCN(C[C@H](O)CNC(C)(C)CC1Cc2ccccc2C1)S(=O)(=O)c1ccc(-c2ccc(C(=O)O)c(Cl)c2)cc1C(F)(F)F
InChIInChI=1S/C31H34ClF3N2O5S/c1-30(2,16-19-12-20-6-4-5-7-21(20)13-19)36-17-24(38)18-37(3)43(41,42)28-11-9-22(14-26(28)31(33,34)35)23-8-10-25(29(39)40)27(32)15-23/h4-11,14-15,19,24,36,38H,12-13,16-18H2,1-3H3,(H,39,40)/t24-/m1/s1
InChIKeyWAYXBCXXPAONJI-XMMPIXPASA-N
XLogP5.88
TPSA106.94 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500639.14
LogP ≤ 55.88
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-4-[4-[[(2R)-3-[[1-(2,3-dihydro-1H-inden-2-yl)-2-methylpropan-2-yl]amino]-2-hydroxypropyl]-methylsulfamoyl]-3-(trifluoromethyl)phenyl]benzoic acid?
The IUPAC name of 2-chloro-4-[4-[[(2R)-3-[[1-(2,3-dihydro-1H-inden-2-yl)-2-methylpropan-2-yl]amino]-2-hydroxypropyl]-methylsulfamoyl]-3-(trifluoromethyl)phenyl]benzoic acid (CID 59162061) is 2-chloro-4-[4-[[(2R)-3-[[1-(2,3-dihydro-1H-inden-2-yl)-2-methylpropan-2-yl]amino]-2-hydroxypropyl]-methylsulfamoyl]-3-(trifluoromethyl)phenyl]benzoic acid.
What is the SMILES notation for 2-chloro-4-[4-[[(2R)-3-[[1-(2,3-dihydro-1H-inden-2-yl)-2-methylpropan-2-yl]amino]-2-hydroxypropyl]-methylsulfamoyl]-3-(trifluoromethyl)phenyl]benzoic acid?
The canonical SMILES for 2-chloro-4-[4-[[(2R)-3-[[1-(2,3-dihydro-1H-inden-2-yl)-2-methylpropan-2-yl]amino]-2-hydroxypropyl]-methylsulfamoyl]-3-(trifluoromethyl)phenyl]benzoic acid is CN(C[C@H](O)CNC(C)(C)CC1Cc2ccccc2C1)S(=O)(=O)c1ccc(-c2ccc(C(=O)O)c(Cl)c2)cc1C(F)(F)F.
What is the InChIKey of 2-chloro-4-[4-[[(2R)-3-[[1-(2,3-dihydro-1H-inden-2-yl)-2-methylpropan-2-yl]amino]-2-hydroxypropyl]-methylsulfamoyl]-3-(trifluoromethyl)phenyl]benzoic acid?
The InChIKey is WAYXBCXXPAONJI-XMMPIXPASA-N. The full InChI is InChI=1S/C31H34ClF3N2O5S/c1-30(2,16-19-12-20-6-4-5-7-21(20)13-19)36-17-24(38)18-37(3)43(41,42)28-11-9-22(14-26(28)31(33,34)35)23-8-10-25(29(39)40)27(32)15-23/h4-11,14-15,19,24,36,38H,12-13,16-18H2,1-3H3,(H,39,40)/t24-/m1/s1.
What are the key properties of 2-chloro-4-[4-[[(2R)-3-[[1-(2,3-dihydro-1H-inden-2-yl)-2-methylpropan-2-yl]amino]-2-hydroxypropyl]-methylsulfamoyl]-3-(trifluoromethyl)phenyl]benzoic acid?
2-chloro-4-[4-[[(2R)-3-[[1-(2,3-dihydro-1H-inden-2-yl)-2-methylpropan-2-yl]amino]-2-hydroxypropyl]-methylsulfamoyl]-3-(trifluoromethyl)phenyl]benzoic acid has a molecular weight of 639.14 g/mol, XLogP of 5.88, 11 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-4-[4-[[(2R)-3-[[1-(2,3-dihydro-1H-inden-2-yl)-2-methylpropan-2-yl]amino]-2-hydroxypropyl]-methylsulfamoyl]-3-(trifluoromethyl)phenyl]benzoic acid is sourced from PubChem (CID 59162061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).