3-(3,5-dichloro-N-methylsulfonylanilino)-N-[(2S,3R)-3-hydroxy-1-phenyl-4-[[3-(trifluoromethyl)phenyl]methylamino]butan-2-yl]benzamide

C32H30Cl2F3N3O4S — CID 10078276

IUPAC3-(3,5-dichloro-N-methylsulfonylanilino)-N-[(2S,3R)-3-hydroxy-1-phenyl-4-[[3-(trifluoromethyl)phenyl]methylamino]butan-2-yl]benzamide
SMILESCS(=O)(=O)N(c1cc(Cl)cc(Cl)c1)c1cccc(C(=O)N[C@@H](Cc2ccccc2)[C@H](O)CNCc2cccc(C(F)(F)F)c2)c1
InChIInChI=1S/C32H30Cl2F3N3O4S/c1-45(43,44)40(28-17-25(33)16-26(34)18-28)27-12-6-10-23(15-27)31(42)39-29(14-21-7-3-2-4-8-21)30(41)20-38-19-22-9-5-11-24(13-22)32(35,36)37/h2-13,15-18,29-30,38,41H,14,19-20H2,1H3,(H,39,42)/t29-,30+/m0/s1
InChIKeyDRRBSZLYNOVMKU-XZWHSSHBSA-N
MW680.58 g/mol
LogP6.60
Rot. Bonds12

About 3-(3,5-dichloro-N-methylsulfonylanilino)-N-[(2S,3R)-3-hydroxy-1-phenyl-4-[[3-(trifluoromethyl)phenyl]methylamino]butan-2-yl]benzamide

3-(3,5-dichloro-N-methylsulfonylanilino)-N-[(2S,3R)-3-hydroxy-1-phenyl-4-[[3-(trifluoromethyl)phenyl]methylamino]butan-2-yl]benzamide (PubChem CID 10078276) has the molecular formula C32H30Cl2F3N3O4S and a molecular weight of 680.58 g/mol. Its IUPAC name is 3-(3,5-dichloro-N-methylsulfonylanilino)-N-[(2S,3R)-3-hydroxy-1-phenyl-4-[[3-(trifluoromethyl)phenyl]methylamino]butan-2-yl]benzamide.

Molecular Properties

Compound Name3-(3,5-dichloro-N-methylsulfonylanilino)-N-[(2S,3R)-3-hydroxy-1-phenyl-4-[[3-(trifluoromethyl)phenyl]methylamino]butan-2-yl]benzamide
PubChem CID10078276
Molecular FormulaC32H30Cl2F3N3O4S
Molecular Weight680.58 g/mol
Exact Mass679.13
IUPAC Name3-(3,5-dichloro-N-methylsulfonylanilino)-N-[(2S,3R)-3-hydroxy-1-phenyl-4-[[3-(trifluoromethyl)phenyl]methylamino]butan-2-yl]benzamide
SMILESCS(=O)(=O)N(c1cc(Cl)cc(Cl)c1)c1cccc(C(=O)N[C@@H](Cc2ccccc2)[C@H](O)CNCc2cccc(C(F)(F)F)c2)c1
InChIInChI=1S/C32H30Cl2F3N3O4S/c1-45(43,44)40(28-17-25(33)16-26(34)18-28)27-12-6-10-23(15-27)31(42)39-29(14-21-7-3-2-4-8-21)30(41)20-38-19-22-9-5-11-24(13-22)32(35,36)37/h2-13,15-18,29-30,38,41H,14,19-20H2,1H3,(H,39,42)/t29-,30+/m0/s1
InChIKeyDRRBSZLYNOVMKU-XZWHSSHBSA-N
XLogP6.60
TPSA98.74 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500680.58
LogP ≤ 56.60
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

3-(1,1-dioxo-1$l^{6},2-thiazinan-2-yl)-N-[(2S,3R)-3-hydroxy-1-phenyl-4-({[3-(trifluoromethyl)phenyl]methyl}amino)butan-2-yl]-5-(propan-2-ylamino)benzamide
CID 25190488
1-N-[(2S,3R)-4-(tert-butylamino)-3-hydroxy-1-phenylbutan-2-yl]-3-N-[(1R)-1-(4-fluorophenyl)ethyl]-5-(N-methylmethanesulfonamido)benzene-1,3-dicarboxamide
CID 11342515
1-N-[(2S,3R)-4-amino-3-hydroxy-1-phenylbutan-2-yl]-3-N-[(1R)-1-(4-fluorophenyl)ethyl]-5-(N-methylmethanesulfonamido)benzene-1,3-dicarboxamide
CID 11376341
1-N-[(2S,3R)-4-(ethylamino)-3-hydroxy-1-phenylbutan-2-yl]-3-N-[(1R)-1-(4-fluorophenyl)ethyl]-5-(N-methylmethanesulfonamido)benzene-1,3-dicarboxamide
CID 11421906
3-(1,1-dioxo-1$l^{6},2-thiazinan-2-yl)-N-[(2S,3R)-3-hydroxy-1-phenyl-4-({[3-(trifluoromethyl)phenyl]methyl}amino)butan-2-yl]-5-propylbenzamide
CID 25190487
3-(4-chloro-N-methylsulfonylanilino)-N-[(2S,3R)-4-[[(2S)-1-(cyclohexylamino)-1-oxopropan-2-yl]amino]-3-hydroxy-1-phenylbutan-2-yl]benzamide
CID 10054920
N-[(2S,3R)-4-(cyclohexylamino)-3-hydroxy-1-phenylbutan-2-yl]-3-(N-methylsulfonylanilino)benzamide
CID 10098656
N-((2S,3R)-3-hydroxy-1-phenyl-4-(3-(trifluoromethyl)benzylamino)butan-2-yl)-3-(N-phenylmethylsulfonamido)benzamide
CID 10100288
N-((2S,3R)-3-hydroxy-1-phenyl-4-(3-(trifluoromethyl)benzylamino)butan-2-yl)-2-methyl-3-(N-phenylmethylsulfonamido)benzamide
CID 10100482
N-[(2S,3R)-4-[[(2S)-1-(cyclohexylamino)-1-oxopropan-2-yl]amino]-3-hydroxy-1-phenylbutan-2-yl]-3-(3,5-dichloro-N-methylsulfonylanilino)benzamide
CID 10258985
N-((2S,3R)-3-hydroxy-1-phenyl-4-(3-(trifluoromethyl)benzylamino)butan-2-yl)-3-isopropyl-5-(N-phenylmethylsulfonamido)benzamide
CID 10326962
3-cyclopentyl-N-[(2S,3R)-3-hydroxy-1-phenyl-4-[[3-(trifluoromethyl)phenyl]methylamino]butan-2-yl]-5-(N-methylsulfonylanilino)benzamide
CID 10327211

Frequently Asked Questions

What is the IUPAC name of 3-(3,5-dichloro-N-methylsulfonylanilino)-N-[(2S,3R)-3-hydroxy-1-phenyl-4-[[3-(trifluoromethyl)phenyl]methylamino]butan-2-yl]benzamide?
The IUPAC name of 3-(3,5-dichloro-N-methylsulfonylanilino)-N-[(2S,3R)-3-hydroxy-1-phenyl-4-[[3-(trifluoromethyl)phenyl]methylamino]butan-2-yl]benzamide (CID 10078276) is 3-(3,5-dichloro-N-methylsulfonylanilino)-N-[(2S,3R)-3-hydroxy-1-phenyl-4-[[3-(trifluoromethyl)phenyl]methylamino]butan-2-yl]benzamide.
What is the SMILES notation for 3-(3,5-dichloro-N-methylsulfonylanilino)-N-[(2S,3R)-3-hydroxy-1-phenyl-4-[[3-(trifluoromethyl)phenyl]methylamino]butan-2-yl]benzamide?
The canonical SMILES for 3-(3,5-dichloro-N-methylsulfonylanilino)-N-[(2S,3R)-3-hydroxy-1-phenyl-4-[[3-(trifluoromethyl)phenyl]methylamino]butan-2-yl]benzamide is CS(=O)(=O)N(c1cc(Cl)cc(Cl)c1)c1cccc(C(=O)N[C@@H](Cc2ccccc2)[C@H](O)CNCc2cccc(C(F)(F)F)c2)c1.
What is the InChIKey of 3-(3,5-dichloro-N-methylsulfonylanilino)-N-[(2S,3R)-3-hydroxy-1-phenyl-4-[[3-(trifluoromethyl)phenyl]methylamino]butan-2-yl]benzamide?
The InChIKey is DRRBSZLYNOVMKU-XZWHSSHBSA-N. The full InChI is InChI=1S/C32H30Cl2F3N3O4S/c1-45(43,44)40(28-17-25(33)16-26(34)18-28)27-12-6-10-23(15-27)31(42)39-29(14-21-7-3-2-4-8-21)30(41)20-38-19-22-9-5-11-24(13-22)32(35,36)37/h2-13,15-18,29-30,38,41H,14,19-20H2,1H3,(H,39,42)/t29-,30+/m0/s1.
What are the key properties of 3-(3,5-dichloro-N-methylsulfonylanilino)-N-[(2S,3R)-3-hydroxy-1-phenyl-4-[[3-(trifluoromethyl)phenyl]methylamino]butan-2-yl]benzamide?
3-(3,5-dichloro-N-methylsulfonylanilino)-N-[(2S,3R)-3-hydroxy-1-phenyl-4-[[3-(trifluoromethyl)phenyl]methylamino]butan-2-yl]benzamide has a molecular weight of 680.58 g/mol, XLogP of 6.60, 12 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,5-dichloro-N-methylsulfonylanilino)-N-[(2S,3R)-3-hydroxy-1-phenyl-4-[[3-(trifluoromethyl)phenyl]methylamino]butan-2-yl]benzamide is sourced from PubChem (CID 10078276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).