N-[(2S)-2-[(2R,3R,6R)-2-(3-chlorophenyl)-3-(4-chlorophenyl)-5-oxo-6-[(E,2R)-pent-3-en-2-yl]morpholin-4-yl]butyl]-N-(2-fluorophenyl)cyclopropanesulfonamide

C34H37Cl2FN2O4S — CID 90342235

IUPACN-[(2S)-2-[(2R,3R,6R)-2-(3-chlorophenyl)-3-(4-chlorophenyl)-5-oxo-6-[(E,2R)-pent-3-en-2-yl]morpholin-4-yl]butyl]-N-(2-fluorophenyl)cyclopropanesulfonamide
SMILESC/C=C/[C@@H](C)[C@H]1O[C@H](c2cccc(Cl)c2)[C@@H](c2ccc(Cl)cc2)N([C@@H](CC)CN(c2ccccc2F)S(=O)(=O)C2CC2)C1=O
InChIInChI=1S/C34H37Cl2FN2O4S/c1-4-9-22(3)32-34(40)39(27(5-2)21-38(44(41,42)28-18-19-28)30-13-7-6-12-29(30)37)31(23-14-16-25(35)17-15-23)33(43-32)24-10-8-11-26(36)20-24/h4,6-17,20,22,27-28,31-33H,5,18-19,21H2,1-3H3/b9-4+/t22-,27+,31-,32-,33-/m1/s1
InChIKeyFGZAJRIZGTUXLQ-WVGDJAKPSA-N
MW659.65 g/mol
LogP8.13
Rot. Bonds11

About N-[(2S)-2-[(2R,3R,6R)-2-(3-chlorophenyl)-3-(4-chlorophenyl)-5-oxo-6-[(E,2R)-pent-3-en-2-yl]morpholin-4-yl]butyl]-N-(2-fluorophenyl)cyclopropanesulfonamide

N-[(2S)-2-[(2R,3R,6R)-2-(3-chlorophenyl)-3-(4-chlorophenyl)-5-oxo-6-[(E,2R)-pent-3-en-2-yl]morpholin-4-yl]butyl]-N-(2-fluorophenyl)cyclopropanesulfonamide (PubChem CID 90342235) has the molecular formula C34H37Cl2FN2O4S and a molecular weight of 659.65 g/mol. Its IUPAC name is N-[(2S)-2-[(2R,3R,6R)-2-(3-chlorophenyl)-3-(4-chlorophenyl)-5-oxo-6-[(E,2R)-pent-3-en-2-yl]morpholin-4-yl]butyl]-N-(2-fluorophenyl)cyclopropanesulfonamide.

Molecular Properties

Compound NameN-[(2S)-2-[(2R,3R,6R)-2-(3-chlorophenyl)-3-(4-chlorophenyl)-5-oxo-6-[(E,2R)-pent-3-en-2-yl]morpholin-4-yl]butyl]-N-(2-fluorophenyl)cyclopropanesulfonamide
PubChem CID90342235
Molecular FormulaC34H37Cl2FN2O4S
Molecular Weight659.65 g/mol
Exact Mass658.18
IUPAC NameN-[(2S)-2-[(2R,3R,6R)-2-(3-chlorophenyl)-3-(4-chlorophenyl)-5-oxo-6-[(E,2R)-pent-3-en-2-yl]morpholin-4-yl]butyl]-N-(2-fluorophenyl)cyclopropanesulfonamide
SMILESC/C=C/[C@@H](C)[C@H]1O[C@H](c2cccc(Cl)c2)[C@@H](c2ccc(Cl)cc2)N([C@@H](CC)CN(c2ccccc2F)S(=O)(=O)C2CC2)C1=O
InChIInChI=1S/C34H37Cl2FN2O4S/c1-4-9-22(3)32-34(40)39(27(5-2)21-38(44(41,42)28-18-19-28)30-13-7-6-12-29(30)37)31(23-14-16-25(35)17-15-23)33(43-32)24-10-8-11-26(36)20-24/h4,6-17,20,22,27-28,31-33H,5,18-19,21H2,1-3H3/b9-4+/t22-,27+,31-,32-,33-/m1/s1
InChIKeyFGZAJRIZGTUXLQ-WVGDJAKPSA-N
XLogP8.13
TPSA66.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500659.65
LogP ≤ 58.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[(2S,5R,6R)-6-(3-chlorophenyl)-5-(4-chlorophenyl)-4-[1-(N-cyclopropylsulfonyl-2-fluoroanilino)butan-2-yl]-3-oxomorpholin-2-yl]acetic acid
CID 90341781
5-(4-chlorophenyl)-4-[1-(N-cyclopropylsulfanyl-2-fluoroanilino)butan-2-yl]-6-(3-ethylphenyl)-2-pent-3-en-2-ylmorpholin-3-one
CID 123888210
2-[(2S,5R,6R)-6-(3-chlorophenyl)-5-(4-chlorophenyl)-4-[(2S)-1-(N-cyclopropylsulfonyl-2-fluoroanilino)butan-2-yl]-2-methyl-3-oxomorpholin-2-yl]acetic acid
CID 89490923
2-[(2S,5R,6R)-6-(3-chlorophenyl)-5-(4-chlorophenyl)-4-[1-(N-cyclopropylsulfonyl-2,4-difluoroanilino)butan-2-yl]-3-oxomorpholin-2-yl]acetic acid;2-[(2R,5R,6R)-6-(3-chlorophenyl)-5-(4-chlorophenyl)-4-[1-(N-cyclopropylsulfonyl-2,4-difluoroanilino)butan-2-yl]-3-oxomorpholin-2-yl]acetic acid
CID 162161517
N-[2-[(2R,3R,6R)-2-(3-chlorophenyl)-3-(4-chlorophenyl)-5-oxo-6-prop-2-enylmorpholin-4-yl]-4,4,4-trifluorobutyl]-N-(2-fluorophenyl)cyclopropanesulfonamide
CID 90341765
2-[(2R,5R,6R)-6-(3-chlorophenyl)-5-(4-chlorophenyl)-4-[(2R)-1-(N-cyclopropylsulfonyl-2-fluoroanilino)propan-2-yl]-3-oxomorpholin-2-yl]acetic acid
CID 90347807
2-[(2R,5R)-6-(3-chlorophenyl)-5-(4-chlorophenyl)-4-[1-(N-cyclopropylsulfonyl-2-fluoroanilino)-4,4,4-trifluorobutan-2-yl]-3-oxomorpholin-2-yl]acetic acid
CID 162565788
ethyl 6-(3-chlorophenyl)-5-(4-chlorophenyl)-4-[1-cyclopropyl-2-(N-cyclopropylsulfonyl-2-fluoroanilino)ethyl]-3-oxomorpholine-2-carboxylate
CID 123655906
2-[(2S,5R,6R)-6-(3-chlorophenyl)-5-(4-chlorophenyl)-4-[(1S)-1-cyclopropyl-2-(N-cyclopropylsulfonyl-2-fluoroanilino)ethyl]-3-oxomorpholin-2-yl]acetic acid
CID 89490691
tert-butyl 2-[(2S,5S,6R)-6-(3-chlorophenyl)-5-(5-chlorothiophen-2-yl)-4-[(2S)-1-(N-cyclopropylsulfonyl-2-fluoroanilino)butan-2-yl]-3-oxomorpholin-2-yl]acetate
CID 90341715
N-[(2S)-2-[(2R,3R,6S)-2-(3-chlorophenyl)-3-(4-chlorophenyl)-5-oxo-6-prop-2-enylmorpholin-4-yl]butyl]-N-methylcyclopropanesulfonamide;N-[(2S)-2-[(2R,3R,6R)-2-(3-chlorophenyl)-3-(4-chlorophenyl)-5-oxo-6-prop-2-enylmorpholin-4-yl]butyl]-N-methylcyclopropanesulfonamide
CID 161338764
2-[4-[1-(1-bicyclo[1.1.0]butanyl)-2-(N-cyclopropylsulfonyl-2-fluoroanilino)ethyl]-6-(3-chlorophenyl)-5-(4-chlorophenyl)-3-oxomorpholin-2-yl]-N-methylacetamide
CID 123509254

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-2-[(2R,3R,6R)-2-(3-chlorophenyl)-3-(4-chlorophenyl)-5-oxo-6-[(E,2R)-pent-3-en-2-yl]morpholin-4-yl]butyl]-N-(2-fluorophenyl)cyclopropanesulfonamide?
The IUPAC name of N-[(2S)-2-[(2R,3R,6R)-2-(3-chlorophenyl)-3-(4-chlorophenyl)-5-oxo-6-[(E,2R)-pent-3-en-2-yl]morpholin-4-yl]butyl]-N-(2-fluorophenyl)cyclopropanesulfonamide (CID 90342235) is N-[(2S)-2-[(2R,3R,6R)-2-(3-chlorophenyl)-3-(4-chlorophenyl)-5-oxo-6-[(E,2R)-pent-3-en-2-yl]morpholin-4-yl]butyl]-N-(2-fluorophenyl)cyclopropanesulfonamide.
What is the SMILES notation for N-[(2S)-2-[(2R,3R,6R)-2-(3-chlorophenyl)-3-(4-chlorophenyl)-5-oxo-6-[(E,2R)-pent-3-en-2-yl]morpholin-4-yl]butyl]-N-(2-fluorophenyl)cyclopropanesulfonamide?
The canonical SMILES for N-[(2S)-2-[(2R,3R,6R)-2-(3-chlorophenyl)-3-(4-chlorophenyl)-5-oxo-6-[(E,2R)-pent-3-en-2-yl]morpholin-4-yl]butyl]-N-(2-fluorophenyl)cyclopropanesulfonamide is C/C=C/[C@@H](C)[C@H]1O[C@H](c2cccc(Cl)c2)[C@@H](c2ccc(Cl)cc2)N([C@@H](CC)CN(c2ccccc2F)S(=O)(=O)C2CC2)C1=O.
What is the InChIKey of N-[(2S)-2-[(2R,3R,6R)-2-(3-chlorophenyl)-3-(4-chlorophenyl)-5-oxo-6-[(E,2R)-pent-3-en-2-yl]morpholin-4-yl]butyl]-N-(2-fluorophenyl)cyclopropanesulfonamide?
The InChIKey is FGZAJRIZGTUXLQ-WVGDJAKPSA-N. The full InChI is InChI=1S/C34H37Cl2FN2O4S/c1-4-9-22(3)32-34(40)39(27(5-2)21-38(44(41,42)28-18-19-28)30-13-7-6-12-29(30)37)31(23-14-16-25(35)17-15-23)33(43-32)24-10-8-11-26(36)20-24/h4,6-17,20,22,27-28,31-33H,5,18-19,21H2,1-3H3/b9-4+/t22-,27+,31-,32-,33-/m1/s1.
What are the key properties of N-[(2S)-2-[(2R,3R,6R)-2-(3-chlorophenyl)-3-(4-chlorophenyl)-5-oxo-6-[(E,2R)-pent-3-en-2-yl]morpholin-4-yl]butyl]-N-(2-fluorophenyl)cyclopropanesulfonamide?
N-[(2S)-2-[(2R,3R,6R)-2-(3-chlorophenyl)-3-(4-chlorophenyl)-5-oxo-6-[(E,2R)-pent-3-en-2-yl]morpholin-4-yl]butyl]-N-(2-fluorophenyl)cyclopropanesulfonamide has a molecular weight of 659.65 g/mol, XLogP of 8.13, 11 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-2-[(2R,3R,6R)-2-(3-chlorophenyl)-3-(4-chlorophenyl)-5-oxo-6-[(E,2R)-pent-3-en-2-yl]morpholin-4-yl]butyl]-N-(2-fluorophenyl)cyclopropanesulfonamide is sourced from PubChem (CID 90342235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).