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

C32H31Cl2FN6O4S — CID 90341641

IUPACN-[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
SMILESO=C1[C@@H](Cc2nn[nH]n2)O[C@H](c2cccc(Cl)c2)[C@@H](c2ccc(Cl)cc2)N1C(CN(c1ccccc1F)S(=O)(=O)C1CC1)C1CC1
InChIInChI=1S/C32H31Cl2FN6O4S/c33-22-12-10-20(11-13-22)30-31(21-4-3-5-23(34)16-21)45-28(17-29-36-38-39-37-29)32(42)41(30)27(19-8-9-19)18-40(46(43,44)24-14-15-24)26-7-2-1-6-25(26)35/h1-7,10-13,16,19,24,27-28,30-31H,8-9,14-15,17-18H2,(H,36,37,38,39)/t27?,28-,30-,31-/m1/s1
InChIKeyCSHNIDSMNJTMTO-BVAICGAASA-N
MW685.61 g/mol
LogP5.68
Rot. Bonds11

About 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

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 (PubChem CID 90341641) has the molecular formula C32H31Cl2FN6O4S and a molecular weight of 685.61 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound NameN-[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
PubChem CID90341641
Molecular FormulaC32H31Cl2FN6O4S
Molecular Weight685.61 g/mol
Exact Mass684.15
IUPAC NameN-[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
SMILESO=C1[C@@H](Cc2nn[nH]n2)O[C@H](c2cccc(Cl)c2)[C@@H](c2ccc(Cl)cc2)N1C(CN(c1ccccc1F)S(=O)(=O)C1CC1)C1CC1
InChIInChI=1S/C32H31Cl2FN6O4S/c33-22-12-10-20(11-13-22)30-31(21-4-3-5-23(34)16-21)45-28(17-29-36-38-39-37-29)32(42)41(30)27(19-8-9-19)18-40(46(43,44)24-14-15-24)26-7-2-1-6-25(26)35/h1-7,10-13,16,19,24,27-28,30-31H,8-9,14-15,17-18H2,(H,36,37,38,39)/t27?,28-,30-,31-/m1/s1
InChIKeyCSHNIDSMNJTMTO-BVAICGAASA-N
XLogP5.68
TPSA121.38 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500685.61
LogP ≤ 55.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

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-[(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
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
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
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
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-[cyclopropylsulfonyl-(3-fluoro-2-pyridinyl)amino]ethyl]-3-oxomorpholin-2-yl]acetic acid
CID 89490548
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)-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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is O=C1[C@@H](Cc2nn[nH]n2)O[C@H](c2cccc(Cl)c2)[C@@H](c2ccc(Cl)cc2)N1C(CN(c1ccccc1F)S(=O)(=O)C1CC1)C1CC1.
What is the InChIKey of 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?
The InChIKey is CSHNIDSMNJTMTO-BVAICGAASA-N. The full InChI is InChI=1S/C32H31Cl2FN6O4S/c33-22-12-10-20(11-13-22)30-31(21-4-3-5-23(34)16-21)45-28(17-29-36-38-39-37-29)32(42)41(30)27(19-8-9-19)18-40(46(43,44)24-14-15-24)26-7-2-1-6-25(26)35/h1-7,10-13,16,19,24,27-28,30-31H,8-9,14-15,17-18H2,(H,36,37,38,39)/t27?,28-,30-,31-/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 685.61 g/mol, XLogP of 5.68, 11 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 90341641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).