2-[4-[5-chloro-2-[[(2R)-3-[[1-(2,3-dihydro-1H-inden-2-yl)-2-methylpropan-2-yl]amino]-2-hydroxypropyl]-methylsulfamoyl]-2,3-dihydrothiophen-4-yl]phenyl]acetic acid

C29H37ClN2O5S2 — CID 89119212

IUPAC2-[4-[5-chloro-2-[[(2R)-3-[[1-(2,3-dihydro-1H-inden-2-yl)-2-methylpropan-2-yl]amino]-2-hydroxypropyl]-methylsulfamoyl]-2,3-dihydrothiophen-4-yl]phenyl]acetic acid
SMILESCN(C[C@H](O)CNC(C)(C)CC1Cc2ccccc2C1)S(=O)(=O)C1CC(c2ccc(CC(=O)O)cc2)=C(Cl)S1
InChIInChI=1S/C29H37ClN2O5S2/c1-29(2,16-20-12-22-6-4-5-7-23(22)13-20)31-17-24(33)18-32(3)39(36,37)27-15-25(28(30)38-27)21-10-8-19(9-11-21)14-26(34)35/h4-11,20,24,27,31,33H,12-18H2,1-3H3,(H,34,35)/t24-,27?/m1/s1
InChIKeyUYPKKBPVDWTZSY-DXDQHDRFSA-N
MW593.21 g/mol
LogP4.48
Rot. Bonds12

About 2-[4-[5-chloro-2-[[(2R)-3-[[1-(2,3-dihydro-1H-inden-2-yl)-2-methylpropan-2-yl]amino]-2-hydroxypropyl]-methylsulfamoyl]-2,3-dihydrothiophen-4-yl]phenyl]acetic acid

2-[4-[5-chloro-2-[[(2R)-3-[[1-(2,3-dihydro-1H-inden-2-yl)-2-methylpropan-2-yl]amino]-2-hydroxypropyl]-methylsulfamoyl]-2,3-dihydrothiophen-4-yl]phenyl]acetic acid (PubChem CID 89119212) has the molecular formula C29H37ClN2O5S2 and a molecular weight of 593.21 g/mol. Its IUPAC name is 2-[4-[5-chloro-2-[[(2R)-3-[[1-(2,3-dihydro-1H-inden-2-yl)-2-methylpropan-2-yl]amino]-2-hydroxypropyl]-methylsulfamoyl]-2,3-dihydrothiophen-4-yl]phenyl]acetic acid.

Molecular Properties

Compound Name2-[4-[5-chloro-2-[[(2R)-3-[[1-(2,3-dihydro-1H-inden-2-yl)-2-methylpropan-2-yl]amino]-2-hydroxypropyl]-methylsulfamoyl]-2,3-dihydrothiophen-4-yl]phenyl]acetic acid
PubChem CID89119212
Molecular FormulaC29H37ClN2O5S2
Molecular Weight593.21 g/mol
Exact Mass592.18
IUPAC Name2-[4-[5-chloro-2-[[(2R)-3-[[1-(2,3-dihydro-1H-inden-2-yl)-2-methylpropan-2-yl]amino]-2-hydroxypropyl]-methylsulfamoyl]-2,3-dihydrothiophen-4-yl]phenyl]acetic acid
SMILESCN(C[C@H](O)CNC(C)(C)CC1Cc2ccccc2C1)S(=O)(=O)C1CC(c2ccc(CC(=O)O)cc2)=C(Cl)S1
InChIInChI=1S/C29H37ClN2O5S2/c1-29(2,16-20-12-22-6-4-5-7-23(22)13-20)31-17-24(33)18-32(3)39(36,37)27-15-25(28(30)38-27)21-10-8-19(9-11-21)14-26(34)35/h4-11,20,24,27,31,33H,12-18H2,1-3H3,(H,34,35)/t24-,27?/m1/s1
InChIKeyUYPKKBPVDWTZSY-DXDQHDRFSA-N
XLogP4.48
TPSA106.94 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500593.21
LogP ≤ 54.48
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze 2-[4-[5-chloro-2-[[(2R)-3-[[1-(2,3-dihydro-1H-inden-2-yl)-2-methylpropan-2-yl]amino]-2-hydroxypropyl]-methylsulfamoyl]-2,3-dihydrothiophen-4-yl]phenyl]acetic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[5-chloro-2-[[(2R)-3-[[1-(2,3-dihydro-1H-inden-2-yl)-2-methylpropan-2-yl]amino]-2-hydroxypropyl]-methylsulfamoyl]-2,3-dihydrothiophen-4-yl]phenyl]acetic acid?
The IUPAC name of 2-[4-[5-chloro-2-[[(2R)-3-[[1-(2,3-dihydro-1H-inden-2-yl)-2-methylpropan-2-yl]amino]-2-hydroxypropyl]-methylsulfamoyl]-2,3-dihydrothiophen-4-yl]phenyl]acetic acid (CID 89119212) is 2-[4-[5-chloro-2-[[(2R)-3-[[1-(2,3-dihydro-1H-inden-2-yl)-2-methylpropan-2-yl]amino]-2-hydroxypropyl]-methylsulfamoyl]-2,3-dihydrothiophen-4-yl]phenyl]acetic acid.
What is the SMILES notation for 2-[4-[5-chloro-2-[[(2R)-3-[[1-(2,3-dihydro-1H-inden-2-yl)-2-methylpropan-2-yl]amino]-2-hydroxypropyl]-methylsulfamoyl]-2,3-dihydrothiophen-4-yl]phenyl]acetic acid?
The canonical SMILES for 2-[4-[5-chloro-2-[[(2R)-3-[[1-(2,3-dihydro-1H-inden-2-yl)-2-methylpropan-2-yl]amino]-2-hydroxypropyl]-methylsulfamoyl]-2,3-dihydrothiophen-4-yl]phenyl]acetic acid is CN(C[C@H](O)CNC(C)(C)CC1Cc2ccccc2C1)S(=O)(=O)C1CC(c2ccc(CC(=O)O)cc2)=C(Cl)S1.
What is the InChIKey of 2-[4-[5-chloro-2-[[(2R)-3-[[1-(2,3-dihydro-1H-inden-2-yl)-2-methylpropan-2-yl]amino]-2-hydroxypropyl]-methylsulfamoyl]-2,3-dihydrothiophen-4-yl]phenyl]acetic acid?
The InChIKey is UYPKKBPVDWTZSY-DXDQHDRFSA-N. The full InChI is InChI=1S/C29H37ClN2O5S2/c1-29(2,16-20-12-22-6-4-5-7-23(22)13-20)31-17-24(33)18-32(3)39(36,37)27-15-25(28(30)38-27)21-10-8-19(9-11-21)14-26(34)35/h4-11,20,24,27,31,33H,12-18H2,1-3H3,(H,34,35)/t24-,27?/m1/s1.
What are the key properties of 2-[4-[5-chloro-2-[[(2R)-3-[[1-(2,3-dihydro-1H-inden-2-yl)-2-methylpropan-2-yl]amino]-2-hydroxypropyl]-methylsulfamoyl]-2,3-dihydrothiophen-4-yl]phenyl]acetic acid?
2-[4-[5-chloro-2-[[(2R)-3-[[1-(2,3-dihydro-1H-inden-2-yl)-2-methylpropan-2-yl]amino]-2-hydroxypropyl]-methylsulfamoyl]-2,3-dihydrothiophen-4-yl]phenyl]acetic acid has a molecular weight of 593.21 g/mol, XLogP of 4.48, 12 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[5-chloro-2-[[(2R)-3-[[1-(2,3-dihydro-1H-inden-2-yl)-2-methylpropan-2-yl]amino]-2-hydroxypropyl]-methylsulfamoyl]-2,3-dihydrothiophen-4-yl]phenyl]acetic acid is sourced from PubChem (CID 89119212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).