N-[(2S)-2-[(2R,3R,6R)-2-(3-chlorophenyl)-3-(4-chlorophenyl)-6-[(1-methyltetrazol-5-yl)methyl]-5-oxomorpholin-4-yl]-2-cyclopropylethyl]-N-(2-fluorophenyl)cyclopropanesulfonamide

C33H33Cl2FN6O4S — CID 89490638

IUPACN-[(2S)-2-[(2R,3R,6R)-2-(3-chlorophenyl)-3-(4-chlorophenyl)-6-[(1-methyltetrazol-5-yl)methyl]-5-oxomorpholin-4-yl]-2-cyclopropylethyl]-N-(2-fluorophenyl)cyclopropanesulfonamide
SMILESCn1nnnc1C[C@H]1O[C@H](c2cccc(Cl)c2)[C@@H](c2ccc(Cl)cc2)N([C@H](CN(c2ccccc2F)S(=O)(=O)C2CC2)C2CC2)C1=O
InChIInChI=1S/C33H33Cl2FN6O4S/c1-40-30(37-38-39-40)18-29-33(43)42(31(21-11-13-23(34)14-12-21)32(46-29)22-5-4-6-24(35)17-22)28(20-9-10-20)19-41(47(44,45)25-15-16-25)27-8-3-2-7-26(27)36/h2-8,11-14,17,20,25,28-29,31-32H,9-10,15-16,18-19H2,1H3/t28-,29-,31-,32-/m1/s1
InChIKeyDJSBVTGVYIVFOC-DHPILJFKSA-N
MW699.64 g/mol
LogP5.69
Rot. Bonds11

About N-[(2S)-2-[(2R,3R,6R)-2-(3-chlorophenyl)-3-(4-chlorophenyl)-6-[(1-methyltetrazol-5-yl)methyl]-5-oxomorpholin-4-yl]-2-cyclopropylethyl]-N-(2-fluorophenyl)cyclopropanesulfonamide

N-[(2S)-2-[(2R,3R,6R)-2-(3-chlorophenyl)-3-(4-chlorophenyl)-6-[(1-methyltetrazol-5-yl)methyl]-5-oxomorpholin-4-yl]-2-cyclopropylethyl]-N-(2-fluorophenyl)cyclopropanesulfonamide (PubChem CID 89490638) has the molecular formula C33H33Cl2FN6O4S and a molecular weight of 699.64 g/mol. Its IUPAC name is N-[(2S)-2-[(2R,3R,6R)-2-(3-chlorophenyl)-3-(4-chlorophenyl)-6-[(1-methyltetrazol-5-yl)methyl]-5-oxomorpholin-4-yl]-2-cyclopropylethyl]-N-(2-fluorophenyl)cyclopropanesulfonamide.

Molecular Properties

Compound NameN-[(2S)-2-[(2R,3R,6R)-2-(3-chlorophenyl)-3-(4-chlorophenyl)-6-[(1-methyltetrazol-5-yl)methyl]-5-oxomorpholin-4-yl]-2-cyclopropylethyl]-N-(2-fluorophenyl)cyclopropanesulfonamide
PubChem CID89490638
Molecular FormulaC33H33Cl2FN6O4S
Molecular Weight699.64 g/mol
Exact Mass698.16
IUPAC NameN-[(2S)-2-[(2R,3R,6R)-2-(3-chlorophenyl)-3-(4-chlorophenyl)-6-[(1-methyltetrazol-5-yl)methyl]-5-oxomorpholin-4-yl]-2-cyclopropylethyl]-N-(2-fluorophenyl)cyclopropanesulfonamide
SMILESCn1nnnc1C[C@H]1O[C@H](c2cccc(Cl)c2)[C@@H](c2ccc(Cl)cc2)N([C@H](CN(c2ccccc2F)S(=O)(=O)C2CC2)C2CC2)C1=O
InChIInChI=1S/C33H33Cl2FN6O4S/c1-40-30(37-38-39-40)18-29-33(43)42(31(21-11-13-23(34)14-12-21)32(46-29)22-5-4-6-24(35)17-22)28(20-9-10-20)19-41(47(44,45)25-15-16-25)27-8-3-2-7-26(27)36/h2-8,11-14,17,20,25,28-29,31-32H,9-10,15-16,18-19H2,1H3/t28-,29-,31-,32-/m1/s1
InChIKeyDJSBVTGVYIVFOC-DHPILJFKSA-N
XLogP5.69
TPSA110.52 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500699.64
LogP ≤ 55.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze N-[(2S)-2-[(2R,3R,6R)-2-(3-chlorophenyl)-3-(4-chlorophenyl)-6-[(1-methyltetrazol-5-yl)methyl]-5-oxomorpholin-4-yl]-2-cyclopropylethyl]-N-(2-fluorophenyl)cyclopropanesulfonamide with MolForge

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Related Compounds

N-[(2S)-2-[(2R,3R,6S)-2-(3-chlorophenyl)-3-(4-chlorophenyl)-6-[(1-methyltetrazol-5-yl)methyl]-5-oxomorpholin-4-yl]-2-cyclopropylethyl]-N-(2-fluorophenyl)cyclopropanesulfonamide;N-[(2S)-2-[(2R,3R,6R)-2-(3-chlorophenyl)-3-(4-chlorophenyl)-6-[(1-methyltetrazol-5-yl)methyl]-5-oxomorpholin-4-yl]-2-cyclopropylethyl]-N-(2-fluorophenyl)cyclopropanesulfonamide;N-[(2S)-2-[(2R,3R,6S)-2-(3-chlorophenyl)-3-(4-chlorophenyl)-6-[(2-methyltetrazol-5-yl)methyl]-5-oxomorpholin-4-yl]-2-cyclopropylethyl]-N-(2-fluorophenyl)cyclopropanesulfonamide;N-[(2S)-2-[(2R,3R,6R)-2-(3-chlorophenyl)-3-(4-chlorophenyl)-6-[(2-methyltetrazol-5-yl)methyl]-5-oxomorpholin-4-yl]-2-cyclopropylethyl]-N-(2-fluorophenyl)cyclopropanesulfonamide;methane
CID 160780528
N-[2-[(2R,3R,6R)-2-(3-chlorophenyl)-3-(4-chlorophenyl)-6-[(2-methyltetrazol-5-yl)methyl]-5-oxomorpholin-4-yl]-2-cyclopropylethyl]-N-(2-fluorophenyl)cyclopropanesulfonamide
CID 90341731
N-[2-[(2R,3R,6R)-2-(3-chlorophenyl)-3-(4-chlorophenyl)-5-oxo-6-(2H-tetrazol-5-ylmethyl)morpholin-4-yl]-2-cyclopropylethyl]-N-(2-fluorophenyl)cyclopropanesulfonamide
CID 90341641
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
N-[2-[(2R,5R,6R)-2-[2-(2-acetylhydrazinyl)-2-oxoethyl]-6-(3-chlorophenyl)-5-(4-chlorophenyl)-3-oxomorpholin-4-yl]-2-cyclopropylethyl]-N-(2-fluorophenyl)cyclopropanesulfonamide
CID 90341673
ethyl 6-(3-chlorophenyl)-5-(4-chlorophenyl)-4-[1-cyclopropyl-2-(N-cyclopropylsulfonyl-2-fluoroanilino)ethyl]-3-oxomorpholine-2-carboxylate
CID 123655906
2-[(2R,5R,6R)-6-(3-chlorophenyl)-5-(4-chlorophenyl)-4-[(1S)-1-cyclopropyl-2-(N-cyclopropylsulfonyl-2-fluoroanilino)ethyl]-3-oxomorpholin-2-yl]-N-pyridin-2-ylacetamide
CID 89490946
2-[(2S,5R,6R)-6-(3-chlorophenyl)-5-(4-chlorophenyl)-4-[(1S)-1-cyclopropyl-2-(N-cyclopropylsulfonyl-2-fluoroanilino)ethyl]-3-oxomorpholin-2-yl]-N-pyridin-2-ylacetamide
CID 89490950
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-[(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
2-[(2R,5R,6R)-6-(3-chlorophenyl)-5-(4-chlorophenyl)-4-[(1S)-1-cyclopropyl-2-[cyclopropylsulfonyl-(3-fluoro-2-pyridinyl)amino]ethyl]-3-oxomorpholin-2-yl]acetic acid
CID 89490548
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)-6-[(1-methyltetrazol-5-yl)methyl]-5-oxomorpholin-4-yl]-2-cyclopropylethyl]-N-(2-fluorophenyl)cyclopropanesulfonamide?
The IUPAC name of N-[(2S)-2-[(2R,3R,6R)-2-(3-chlorophenyl)-3-(4-chlorophenyl)-6-[(1-methyltetrazol-5-yl)methyl]-5-oxomorpholin-4-yl]-2-cyclopropylethyl]-N-(2-fluorophenyl)cyclopropanesulfonamide (CID 89490638) is N-[(2S)-2-[(2R,3R,6R)-2-(3-chlorophenyl)-3-(4-chlorophenyl)-6-[(1-methyltetrazol-5-yl)methyl]-5-oxomorpholin-4-yl]-2-cyclopropylethyl]-N-(2-fluorophenyl)cyclopropanesulfonamide.
What is the SMILES notation for N-[(2S)-2-[(2R,3R,6R)-2-(3-chlorophenyl)-3-(4-chlorophenyl)-6-[(1-methyltetrazol-5-yl)methyl]-5-oxomorpholin-4-yl]-2-cyclopropylethyl]-N-(2-fluorophenyl)cyclopropanesulfonamide?
The canonical SMILES for N-[(2S)-2-[(2R,3R,6R)-2-(3-chlorophenyl)-3-(4-chlorophenyl)-6-[(1-methyltetrazol-5-yl)methyl]-5-oxomorpholin-4-yl]-2-cyclopropylethyl]-N-(2-fluorophenyl)cyclopropanesulfonamide is Cn1nnnc1C[C@H]1O[C@H](c2cccc(Cl)c2)[C@@H](c2ccc(Cl)cc2)N([C@H](CN(c2ccccc2F)S(=O)(=O)C2CC2)C2CC2)C1=O.
What is the InChIKey of N-[(2S)-2-[(2R,3R,6R)-2-(3-chlorophenyl)-3-(4-chlorophenyl)-6-[(1-methyltetrazol-5-yl)methyl]-5-oxomorpholin-4-yl]-2-cyclopropylethyl]-N-(2-fluorophenyl)cyclopropanesulfonamide?
The InChIKey is DJSBVTGVYIVFOC-DHPILJFKSA-N. The full InChI is InChI=1S/C33H33Cl2FN6O4S/c1-40-30(37-38-39-40)18-29-33(43)42(31(21-11-13-23(34)14-12-21)32(46-29)22-5-4-6-24(35)17-22)28(20-9-10-20)19-41(47(44,45)25-15-16-25)27-8-3-2-7-26(27)36/h2-8,11-14,17,20,25,28-29,31-32H,9-10,15-16,18-19H2,1H3/t28-,29-,31-,32-/m1/s1.
What are the key properties of N-[(2S)-2-[(2R,3R,6R)-2-(3-chlorophenyl)-3-(4-chlorophenyl)-6-[(1-methyltetrazol-5-yl)methyl]-5-oxomorpholin-4-yl]-2-cyclopropylethyl]-N-(2-fluorophenyl)cyclopropanesulfonamide?
N-[(2S)-2-[(2R,3R,6R)-2-(3-chlorophenyl)-3-(4-chlorophenyl)-6-[(1-methyltetrazol-5-yl)methyl]-5-oxomorpholin-4-yl]-2-cyclopropylethyl]-N-(2-fluorophenyl)cyclopropanesulfonamide has a molecular weight of 699.64 g/mol, XLogP of 5.69, 11 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-2-[(2R,3R,6R)-2-(3-chlorophenyl)-3-(4-chlorophenyl)-6-[(1-methyltetrazol-5-yl)methyl]-5-oxomorpholin-4-yl]-2-cyclopropylethyl]-N-(2-fluorophenyl)cyclopropanesulfonamide is sourced from PubChem (CID 89490638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).