N-[(2S)-2-[(2R,3R,6S)-2-(3-chlorophenyl)-3-(4-chlorophenyl)-5-oxo-6-prop-2-enylmorpholin-4-yl]-4,4,4-trifluorobutyl]-1-(2-fluorophenyl)cyclopropane-1-sulfonamide

C32H30Cl2F4N2O4S — CID 90342083

About N-[(2S)-2-[(2R,3R,6S)-2-(3-chlorophenyl)-3-(4-chlorophenyl)-5-oxo-6-prop-2-enylmorpholin-4-yl]-4,4,4-trifluorobutyl]-1-(2-fluorophenyl)cyclopropane-1-sulfonamide

N-[(2S)-2-[(2R,3R,6S)-2-(3-chlorophenyl)-3-(4-chlorophenyl)-5-oxo-6-prop-2-enylmorpholin-4-yl]-4,4,4-trifluorobutyl]-1-(2-fluorophenyl)cyclopropane-1-sulfonamide (PubChem CID 90342083) has the molecular formula C32H30Cl2F4N2O4S and a molecular weight of 685.57 g/mol. Its IUPAC name is N-[(2S)-2-[(2R,3R,6S)-2-(3-chlorophenyl)-3-(4-chlorophenyl)-5-oxo-6-prop-2-enylmorpholin-4-yl]-4,4,4-trifluorobutyl]-1-(2-fluorophenyl)cyclopropane-1-sulfonamide.

Molecular Properties

• Compound Name: N-[(2S)-2-[(2R,3R,6S)-2-(3-chlorophenyl)-3-(4-chlorophenyl)-5-oxo-6-prop-2-enylmorpholin-4-yl]-4,4,4-trifluorobutyl]-1-(2-fluorophenyl)cyclopropane-1-sulfonamide
• PubChem CID: 90342083
• Molecular Formula: C32H30Cl2F4N2O4S
• Molecular Weight: 685.57 g/mol
• Exact Mass: 684.12
• IUPAC Name: N-[(2S)-2-[(2R,3R,6S)-2-(3-chlorophenyl)-3-(4-chlorophenyl)-5-oxo-6-prop-2-enylmorpholin-4-yl]-4,4,4-trifluorobutyl]-1-(2-fluorophenyl)cyclopropane-1-sulfonamide
• SMILES: C=CC[C@@H]1O[C@H](c2cccc(Cl)c2)[C@@H](c2ccc(Cl)cc2)N([C@H](CNS(=O)(=O)C2(c3ccccc3F)CC2)CC(F)(F)F)C1=O
• InChI: InChI=1S/C32H30Cl2F4N2O4S/c1-2-6-27-30(41)40(28(20-11-13-22(33)14-12-20)29(44-27)21-7-5-8-23(34)17-21)24(18-32(36,37)38)19-39-45(42,43)31(15-16-31)25-9-3-4-10-26(25)35/h2-5,7-14,17,24,27-29,39H,1,6,15-16,18-19H2/t24-,27-,28+,29+/m0/s1
• InChIKey: NSVCJTILWBRJQZ-BENTYHEHSA-N
• XLogP: 7.65
• TPSA: 75.71 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 11
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	685.57
LogP ≤ 5	7.65
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-2-[(2R,3R,6S)-2-(3-chlorophenyl)-3-(4-chlorophenyl)-5-oxo-6-prop-2-enylmorpholin-4-yl]-4,4,4-trifluorobutyl]-1-(2-fluorophenyl)cyclopropane-1-sulfonamide?

The IUPAC name of N-[(2S)-2-[(2R,3R,6S)-2-(3-chlorophenyl)-3-(4-chlorophenyl)-5-oxo-6-prop-2-enylmorpholin-4-yl]-4,4,4-trifluorobutyl]-1-(2-fluorophenyl)cyclopropane-1-sulfonamide (CID 90342083) is N-[(2S)-2-[(2R,3R,6S)-2-(3-chlorophenyl)-3-(4-chlorophenyl)-5-oxo-6-prop-2-enylmorpholin-4-yl]-4,4,4-trifluorobutyl]-1-(2-fluorophenyl)cyclopropane-1-sulfonamide.

What is the SMILES notation for N-[(2S)-2-[(2R,3R,6S)-2-(3-chlorophenyl)-3-(4-chlorophenyl)-5-oxo-6-prop-2-enylmorpholin-4-yl]-4,4,4-trifluorobutyl]-1-(2-fluorophenyl)cyclopropane-1-sulfonamide?

The canonical SMILES for N-[(2S)-2-[(2R,3R,6S)-2-(3-chlorophenyl)-3-(4-chlorophenyl)-5-oxo-6-prop-2-enylmorpholin-4-yl]-4,4,4-trifluorobutyl]-1-(2-fluorophenyl)cyclopropane-1-sulfonamide is C=CC[C@@H]1O[C@H](c2cccc(Cl)c2)[C@@H](c2ccc(Cl)cc2)N([C@H](CNS(=O)(=O)C2(c3ccccc3F)CC2)CC(F)(F)F)C1=O.

What is the InChIKey of N-[(2S)-2-[(2R,3R,6S)-2-(3-chlorophenyl)-3-(4-chlorophenyl)-5-oxo-6-prop-2-enylmorpholin-4-yl]-4,4,4-trifluorobutyl]-1-(2-fluorophenyl)cyclopropane-1-sulfonamide?

The InChIKey is NSVCJTILWBRJQZ-BENTYHEHSA-N. The full InChI is InChI=1S/C32H30Cl2F4N2O4S/c1-2-6-27-30(41)40(28(20-11-13-22(33)14-12-20)29(44-27)21-7-5-8-23(34)17-21)24(18-32(36,37)38)19-39-45(42,43)31(15-16-31)25-9-3-4-10-26(25)35/h2-5,7-14,17,24,27-29,39H,1,6,15-16,18-19H2/t24-,27-,28+,29+/m0/s1.

What are the key properties of N-[(2S)-2-[(2R,3R,6S)-2-(3-chlorophenyl)-3-(4-chlorophenyl)-5-oxo-6-prop-2-enylmorpholin-4-yl]-4,4,4-trifluorobutyl]-1-(2-fluorophenyl)cyclopropane-1-sulfonamide?

N-[(2S)-2-[(2R,3R,6S)-2-(3-chlorophenyl)-3-(4-chlorophenyl)-5-oxo-6-prop-2-enylmorpholin-4-yl]-4,4,4-trifluorobutyl]-1-(2-fluorophenyl)cyclopropane-1-sulfonamide has a molecular weight of 685.57 g/mol, XLogP of 7.65, 11 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2S)-2-[(2R,3R,6S)-2-(3-chlorophenyl)-3-(4-chlorophenyl)-5-oxo-6-prop-2-enylmorpholin-4-yl]-4,4,4-trifluorobutyl]-1-(2-fluorophenyl)cyclopropane-1-sulfonamide is sourced from PubChem (CID 90342083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).