3-(4-chloro-3-fluorophenyl)-N-[(1R,2S)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-2-oxopropanamide;[(1R,2S)-1-[[3-(4-chloro-3-fluorophenyl)-2-oxopropanoyl]amino]-2,3-dihydro-1H-inden-2-yl] 4-methylbenzenesulfonate

C43H36Cl2F2N2O8S — CID 158680676

IUPAC3-(4-chloro-3-fluorophenyl)-N-[(1R,2S)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-2-oxopropanamide;[(1R,2S)-1-[[3-(4-chloro-3-fluorophenyl)-2-oxopropanoyl]amino]-2,3-dihydro-1H-inden-2-yl] 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)O[C@H]2Cc3ccccc3[C@H]2NC(=O)C(=O)Cc2ccc(Cl)c(F)c2)cc1.O=C(Cc1ccc(Cl)c(F)c1)C(=O)N[C@@H]1c2ccccc2C[C@@H]1O
InChIInChI=1S/C25H21ClFNO5S.C18H15ClFNO3/c1-15-6-9-18(10-7-15)34(31,32)33-23-14-17-4-2-3-5-19(17)24(23)28-25(30)22(29)13-16-8-11-20(26)21(27)12-16;19-13-6-5-10(7-14(13)20)8-16(23)18(24)21-17-12-4-2-1-3-11(12)9-15(17)22/h2-12,23-24H,13-14H2,1H3,(H,28,30);1-7,15,17,22H,8-9H2,(H,21,24)/t23-,24+;15-,17+/m00/s1
InChIKeyIFBVWZOVCXVFQD-VNBUGJHSSA-N
MW849.74 g/mol
LogP6.45
Rot. Bonds11

About 3-(4-chloro-3-fluorophenyl)-N-[(1R,2S)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-2-oxopropanamide;[(1R,2S)-1-[[3-(4-chloro-3-fluorophenyl)-2-oxopropanoyl]amino]-2,3-dihydro-1H-inden-2-yl] 4-methylbenzenesulfonate

3-(4-chloro-3-fluorophenyl)-N-[(1R,2S)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-2-oxopropanamide;[(1R,2S)-1-[[3-(4-chloro-3-fluorophenyl)-2-oxopropanoyl]amino]-2,3-dihydro-1H-inden-2-yl] 4-methylbenzenesulfonate (PubChem CID 158680676) has the molecular formula C43H36Cl2F2N2O8S and a molecular weight of 849.74 g/mol. Its IUPAC name is 3-(4-chloro-3-fluorophenyl)-N-[(1R,2S)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-2-oxopropanamide;[(1R,2S)-1-[[3-(4-chloro-3-fluorophenyl)-2-oxopropanoyl]amino]-2,3-dihydro-1H-inden-2-yl] 4-methylbenzenesulfonate.

Molecular Properties

Compound Name3-(4-chloro-3-fluorophenyl)-N-[(1R,2S)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-2-oxopropanamide;[(1R,2S)-1-[[3-(4-chloro-3-fluorophenyl)-2-oxopropanoyl]amino]-2,3-dihydro-1H-inden-2-yl] 4-methylbenzenesulfonate
PubChem CID158680676
Molecular FormulaC43H36Cl2F2N2O8S
Molecular Weight849.74 g/mol
Exact Mass848.15
IUPAC Name3-(4-chloro-3-fluorophenyl)-N-[(1R,2S)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-2-oxopropanamide;[(1R,2S)-1-[[3-(4-chloro-3-fluorophenyl)-2-oxopropanoyl]amino]-2,3-dihydro-1H-inden-2-yl] 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)O[C@H]2Cc3ccccc3[C@H]2NC(=O)C(=O)Cc2ccc(Cl)c(F)c2)cc1.O=C(Cc1ccc(Cl)c(F)c1)C(=O)N[C@@H]1c2ccccc2C[C@@H]1O
InChIInChI=1S/C25H21ClFNO5S.C18H15ClFNO3/c1-15-6-9-18(10-7-15)34(31,32)33-23-14-17-4-2-3-5-19(17)24(23)28-25(30)22(29)13-16-8-11-20(26)21(27)12-16;19-13-6-5-10(7-14(13)20)8-16(23)18(24)21-17-12-4-2-1-3-11(12)9-15(17)22/h2-12,23-24H,13-14H2,1H3,(H,28,30);1-7,15,17,22H,8-9H2,(H,21,24)/t23-,24+;15-,17+/m00/s1
InChIKeyIFBVWZOVCXVFQD-VNBUGJHSSA-N
XLogP6.45
TPSA155.94 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500849.74
LogP ≤ 56.45
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

Analyze 3-(4-chloro-3-fluorophenyl)-N-[(1R,2S)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-2-oxopropanamide;[(1R,2S)-1-[[3-(4-chloro-3-fluorophenyl)-2-oxopropanoyl]amino]-2,3-dihydro-1H-inden-2-yl] 4-methylbenzenesulfonate with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-(4-chloro-3-fluorophenyl)-N-[(1R,2S)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-2-oxopropanamide;[(1R,2S)-1-[[3-(4-chloro-3-fluorophenyl)-2-oxopropanoyl]amino]-2,3-dihydro-1H-inden-2-yl] 4-methylbenzenesulfonate?
The IUPAC name of 3-(4-chloro-3-fluorophenyl)-N-[(1R,2S)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-2-oxopropanamide;[(1R,2S)-1-[[3-(4-chloro-3-fluorophenyl)-2-oxopropanoyl]amino]-2,3-dihydro-1H-inden-2-yl] 4-methylbenzenesulfonate (CID 158680676) is 3-(4-chloro-3-fluorophenyl)-N-[(1R,2S)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-2-oxopropanamide;[(1R,2S)-1-[[3-(4-chloro-3-fluorophenyl)-2-oxopropanoyl]amino]-2,3-dihydro-1H-inden-2-yl] 4-methylbenzenesulfonate.
What is the SMILES notation for 3-(4-chloro-3-fluorophenyl)-N-[(1R,2S)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-2-oxopropanamide;[(1R,2S)-1-[[3-(4-chloro-3-fluorophenyl)-2-oxopropanoyl]amino]-2,3-dihydro-1H-inden-2-yl] 4-methylbenzenesulfonate?
The canonical SMILES for 3-(4-chloro-3-fluorophenyl)-N-[(1R,2S)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-2-oxopropanamide;[(1R,2S)-1-[[3-(4-chloro-3-fluorophenyl)-2-oxopropanoyl]amino]-2,3-dihydro-1H-inden-2-yl] 4-methylbenzenesulfonate is Cc1ccc(S(=O)(=O)O[C@H]2Cc3ccccc3[C@H]2NC(=O)C(=O)Cc2ccc(Cl)c(F)c2)cc1.O=C(Cc1ccc(Cl)c(F)c1)C(=O)N[C@@H]1c2ccccc2C[C@@H]1O.
What is the InChIKey of 3-(4-chloro-3-fluorophenyl)-N-[(1R,2S)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-2-oxopropanamide;[(1R,2S)-1-[[3-(4-chloro-3-fluorophenyl)-2-oxopropanoyl]amino]-2,3-dihydro-1H-inden-2-yl] 4-methylbenzenesulfonate?
The InChIKey is IFBVWZOVCXVFQD-VNBUGJHSSA-N. The full InChI is InChI=1S/C25H21ClFNO5S.C18H15ClFNO3/c1-15-6-9-18(10-7-15)34(31,32)33-23-14-17-4-2-3-5-19(17)24(23)28-25(30)22(29)13-16-8-11-20(26)21(27)12-16;19-13-6-5-10(7-14(13)20)8-16(23)18(24)21-17-12-4-2-1-3-11(12)9-15(17)22/h2-12,23-24H,13-14H2,1H3,(H,28,30);1-7,15,17,22H,8-9H2,(H,21,24)/t23-,24+;15-,17+/m00/s1.
What are the key properties of 3-(4-chloro-3-fluorophenyl)-N-[(1R,2S)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-2-oxopropanamide;[(1R,2S)-1-[[3-(4-chloro-3-fluorophenyl)-2-oxopropanoyl]amino]-2,3-dihydro-1H-inden-2-yl] 4-methylbenzenesulfonate?
3-(4-chloro-3-fluorophenyl)-N-[(1R,2S)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-2-oxopropanamide;[(1R,2S)-1-[[3-(4-chloro-3-fluorophenyl)-2-oxopropanoyl]amino]-2,3-dihydro-1H-inden-2-yl] 4-methylbenzenesulfonate has a molecular weight of 849.74 g/mol, XLogP of 6.45, 11 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-chloro-3-fluorophenyl)-N-[(1R,2S)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-2-oxopropanamide;[(1R,2S)-1-[[3-(4-chloro-3-fluorophenyl)-2-oxopropanoyl]amino]-2,3-dihydro-1H-inden-2-yl] 4-methylbenzenesulfonate is sourced from PubChem (CID 158680676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).