(1S)-1-[[(S)-tert-butylsulfinyl]amino]-N-(3-chloro-4-fluorophenyl)-2,3-dihydro-1H-indene-4-carboxamide;(1S)-1-[[(S)-tert-butylsulfinyl]amino]-2,3-dihydro-1H-indene-4-carboxylic acid;3-chloro-4-fluoroaniline;methane

C42H54Cl2F2N4O5S2 — CID 160612753

About (1S)-1-[[(S)-tert-butylsulfinyl]amino]-N-(3-chloro-4-fluorophenyl)-2,3-dihydro-1H-indene-4-carboxamide;(1S)-1-[[(S)-tert-butylsulfinyl]amino]-2,3-dihydro-1H-indene-4-carboxylic acid;3-chloro-4-fluoroaniline;methane

(1S)-1-[[(S)-tert-butylsulfinyl]amino]-N-(3-chloro-4-fluorophenyl)-2,3-dihydro-1H-indene-4-carboxamide;(1S)-1-[[(S)-tert-butylsulfinyl]amino]-2,3-dihydro-1H-indene-4-carboxylic acid;3-chloro-4-fluoroaniline;methane (PubChem CID 160612753) has the molecular formula C42H54Cl2F2N4O5S2 and a molecular weight of 867.95 g/mol. Its IUPAC name is (1S)-1-[[(S)-tert-butylsulfinyl]amino]-N-(3-chloro-4-fluorophenyl)-2,3-dihydro-1H-indene-4-carboxamide;(1S)-1-[[(S)-tert-butylsulfinyl]amino]-2,3-dihydro-1H-indene-4-carboxylic acid;3-chloro-4-fluoroaniline;methane.

Molecular Properties

• Compound Name: (1S)-1-[[(S)-tert-butylsulfinyl]amino]-N-(3-chloro-4-fluorophenyl)-2,3-dihydro-1H-indene-4-carboxamide;(1S)-1-[[(S)-tert-butylsulfinyl]amino]-2,3-dihydro-1H-indene-4-carboxylic acid;3-chloro-4-fluoroaniline;methane
• PubChem CID: 160612753
• Molecular Formula: C42H54Cl2F2N4O5S2
• Molecular Weight: 867.95 g/mol
• Exact Mass: 866.29
• IUPAC Name: (1S)-1-[[(S)-tert-butylsulfinyl]amino]-N-(3-chloro-4-fluorophenyl)-2,3-dihydro-1H-indene-4-carboxamide;(1S)-1-[[(S)-tert-butylsulfinyl]amino]-2,3-dihydro-1H-indene-4-carboxylic acid;3-chloro-4-fluoroaniline;methane
• SMILES: C.C.CC(C)(C)[S@](=O)N[C@H]1CCc2c(C(=O)Nc3ccc(F)c(Cl)c3)cccc21.CC(C)(C)[S@](=O)N[C@H]1CCc2c(C(=O)O)cccc21.Nc1ccc(F)c(Cl)c1
• InChI: InChI=1S/C20H22ClFN2O2S.C14H19NO3S.C6H5ClFN.2CH4/c1-20(2,3)27(26)24-18-10-8-13-14(18)5-4-6-15(13)19(25)23-12-7-9-17(22)16(21)11-12;1-14(2,3)19(18)15-12-8-7-9-10(12)5-4-6-11(9)13(16)17;7-5-3-4(9)1-2-6(5)8;;/h4-7,9,11,18,24H,8,10H2,1-3H3,(H,23,25);4-6,12,15H,7-8H2,1-3H3,(H,16,17);1-3H,9H2;2*1H4/t18-,27-;12-,19-;;;/m00.../s1
• InChIKey: RFRSFNGDYNAUMT-FCAUTDOYSA-N
• XLogP: 10.53
• TPSA: 150.62 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	867.95
LogP ≤ 5	10.53
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aniline', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (1S)-1-[[(S)-tert-butylsulfinyl]amino]-N-(3-chloro-4-fluorophenyl)-2,3-dihydro-1H-indene-4-carboxamide;(1S)-1-[[(S)-tert-butylsulfinyl]amino]-2,3-dihydro-1H-indene-4-carboxylic acid;3-chloro-4-fluoroaniline;methane?

The IUPAC name of (1S)-1-[[(S)-tert-butylsulfinyl]amino]-N-(3-chloro-4-fluorophenyl)-2,3-dihydro-1H-indene-4-carboxamide;(1S)-1-[[(S)-tert-butylsulfinyl]amino]-2,3-dihydro-1H-indene-4-carboxylic acid;3-chloro-4-fluoroaniline;methane (CID 160612753) is (1S)-1-[[(S)-tert-butylsulfinyl]amino]-N-(3-chloro-4-fluorophenyl)-2,3-dihydro-1H-indene-4-carboxamide;(1S)-1-[[(S)-tert-butylsulfinyl]amino]-2,3-dihydro-1H-indene-4-carboxylic acid;3-chloro-4-fluoroaniline;methane.

What is the SMILES notation for (1S)-1-[[(S)-tert-butylsulfinyl]amino]-N-(3-chloro-4-fluorophenyl)-2,3-dihydro-1H-indene-4-carboxamide;(1S)-1-[[(S)-tert-butylsulfinyl]amino]-2,3-dihydro-1H-indene-4-carboxylic acid;3-chloro-4-fluoroaniline;methane?

The canonical SMILES for (1S)-1-[[(S)-tert-butylsulfinyl]amino]-N-(3-chloro-4-fluorophenyl)-2,3-dihydro-1H-indene-4-carboxamide;(1S)-1-[[(S)-tert-butylsulfinyl]amino]-2,3-dihydro-1H-indene-4-carboxylic acid;3-chloro-4-fluoroaniline;methane is C.C.CC(C)(C)[S@](=O)N[C@H]1CCc2c(C(=O)Nc3ccc(F)c(Cl)c3)cccc21.CC(C)(C)[S@](=O)N[C@H]1CCc2c(C(=O)O)cccc21.Nc1ccc(F)c(Cl)c1.

What is the InChIKey of (1S)-1-[[(S)-tert-butylsulfinyl]amino]-N-(3-chloro-4-fluorophenyl)-2,3-dihydro-1H-indene-4-carboxamide;(1S)-1-[[(S)-tert-butylsulfinyl]amino]-2,3-dihydro-1H-indene-4-carboxylic acid;3-chloro-4-fluoroaniline;methane?

The InChIKey is RFRSFNGDYNAUMT-FCAUTDOYSA-N. The full InChI is InChI=1S/C20H22ClFN2O2S.C14H19NO3S.C6H5ClFN.2CH4/c1-20(2,3)27(26)24-18-10-8-13-14(18)5-4-6-15(13)19(25)23-12-7-9-17(22)16(21)11-12;1-14(2,3)19(18)15-12-8-7-9-10(12)5-4-6-11(9)13(16)17;7-5-3-4(9)1-2-6(5)8;;/h4-7,9,11,18,24H,8,10H2,1-3H3,(H,23,25);4-6,12,15H,7-8H2,1-3H3,(H,16,17);1-3H,9H2;2*1H4/t18-,27-;12-,19-;;;/m00.../s1.

What are the key properties of (1S)-1-[[(S)-tert-butylsulfinyl]amino]-N-(3-chloro-4-fluorophenyl)-2,3-dihydro-1H-indene-4-carboxamide;(1S)-1-[[(S)-tert-butylsulfinyl]amino]-2,3-dihydro-1H-indene-4-carboxylic acid;3-chloro-4-fluoroaniline;methane?

(1S)-1-[[(S)-tert-butylsulfinyl]amino]-N-(3-chloro-4-fluorophenyl)-2,3-dihydro-1H-indene-4-carboxamide;(1S)-1-[[(S)-tert-butylsulfinyl]amino]-2,3-dihydro-1H-indene-4-carboxylic acid;3-chloro-4-fluoroaniline;methane has a molecular weight of 867.95 g/mol, XLogP of 10.53, 7 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (1S)-1-[[(S)-tert-butylsulfinyl]amino]-N-(3-chloro-4-fluorophenyl)-2,3-dihydro-1H-indene-4-carboxamide;(1S)-1-[[(S)-tert-butylsulfinyl]amino]-2,3-dihydro-1H-indene-4-carboxylic acid;3-chloro-4-fluoroaniline;methane is sourced from PubChem (CID 160612753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).