3-(4-chlorophenyl)-N-[3-fluoro-2-[(3S)-3-[(4-fluorophenyl)sulfonylamino]-4-[2-hydroxyethyl(methyl)amino]butyl]phenyl]-3-(oxan-4-yl)propanamide

C33H40ClF2N3O5S — CID 154927659

IUPAC3-(4-chlorophenyl)-N-[3-fluoro-2-[(3S)-3-[(4-fluorophenyl)sulfonylamino]-4-[2-hydroxyethyl(methyl)amino]butyl]phenyl]-3-(oxan-4-yl)propanamide
SMILESCN(CCO)C[C@H](CCc1c(F)cccc1NC(=O)CC(c1ccc(Cl)cc1)C1CCOCC1)NS(=O)(=O)c1ccc(F)cc1
InChIInChI=1S/C33H40ClF2N3O5S/c1-39(17-18-40)22-27(38-45(42,43)28-12-9-26(35)10-13-28)11-14-29-31(36)3-2-4-32(29)37-33(41)21-30(24-15-19-44-20-16-24)23-5-7-25(34)8-6-23/h2-10,12-13,24,27,30,38,40H,11,14-22H2,1H3,(H,37,41)/t27-,30?/m0/s1
InChIKeyFFNAUGOPQGGBGC-CEBUJLNPSA-N
MW664.22 g/mol
LogP5.36
Rot. Bonds15

About 3-(4-chlorophenyl)-N-[3-fluoro-2-[(3S)-3-[(4-fluorophenyl)sulfonylamino]-4-[2-hydroxyethyl(methyl)amino]butyl]phenyl]-3-(oxan-4-yl)propanamide

3-(4-chlorophenyl)-N-[3-fluoro-2-[(3S)-3-[(4-fluorophenyl)sulfonylamino]-4-[2-hydroxyethyl(methyl)amino]butyl]phenyl]-3-(oxan-4-yl)propanamide (PubChem CID 154927659) has the molecular formula C33H40ClF2N3O5S and a molecular weight of 664.22 g/mol. Its IUPAC name is 3-(4-chlorophenyl)-N-[3-fluoro-2-[(3S)-3-[(4-fluorophenyl)sulfonylamino]-4-[2-hydroxyethyl(methyl)amino]butyl]phenyl]-3-(oxan-4-yl)propanamide.

Molecular Properties

Compound Name3-(4-chlorophenyl)-N-[3-fluoro-2-[(3S)-3-[(4-fluorophenyl)sulfonylamino]-4-[2-hydroxyethyl(methyl)amino]butyl]phenyl]-3-(oxan-4-yl)propanamide
PubChem CID154927659
Molecular FormulaC33H40ClF2N3O5S
Molecular Weight664.22 g/mol
Exact Mass663.23
IUPAC Name3-(4-chlorophenyl)-N-[3-fluoro-2-[(3S)-3-[(4-fluorophenyl)sulfonylamino]-4-[2-hydroxyethyl(methyl)amino]butyl]phenyl]-3-(oxan-4-yl)propanamide
SMILESCN(CCO)C[C@H](CCc1c(F)cccc1NC(=O)CC(c1ccc(Cl)cc1)C1CCOCC1)NS(=O)(=O)c1ccc(F)cc1
InChIInChI=1S/C33H40ClF2N3O5S/c1-39(17-18-40)22-27(38-45(42,43)28-12-9-26(35)10-13-28)11-14-29-31(36)3-2-4-32(29)37-33(41)21-30(24-15-19-44-20-16-24)23-5-7-25(34)8-6-23/h2-10,12-13,24,27,30,38,40H,11,14-22H2,1H3,(H,37,41)/t27-,30?/m0/s1
InChIKeyFFNAUGOPQGGBGC-CEBUJLNPSA-N
XLogP5.36
TPSA107.97 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds15
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500664.22
LogP ≤ 55.36
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-(4-chlorophenyl)-N-[3-fluoro-2-[(3S)-3-[(4-fluorophenyl)sulfonylamino]-4-[2-hydroxyethyl(methyl)amino]butyl]phenyl]-3-(oxan-4-yl)propanamide?
The IUPAC name of 3-(4-chlorophenyl)-N-[3-fluoro-2-[(3S)-3-[(4-fluorophenyl)sulfonylamino]-4-[2-hydroxyethyl(methyl)amino]butyl]phenyl]-3-(oxan-4-yl)propanamide (CID 154927659) is 3-(4-chlorophenyl)-N-[3-fluoro-2-[(3S)-3-[(4-fluorophenyl)sulfonylamino]-4-[2-hydroxyethyl(methyl)amino]butyl]phenyl]-3-(oxan-4-yl)propanamide.
What is the SMILES notation for 3-(4-chlorophenyl)-N-[3-fluoro-2-[(3S)-3-[(4-fluorophenyl)sulfonylamino]-4-[2-hydroxyethyl(methyl)amino]butyl]phenyl]-3-(oxan-4-yl)propanamide?
The canonical SMILES for 3-(4-chlorophenyl)-N-[3-fluoro-2-[(3S)-3-[(4-fluorophenyl)sulfonylamino]-4-[2-hydroxyethyl(methyl)amino]butyl]phenyl]-3-(oxan-4-yl)propanamide is CN(CCO)C[C@H](CCc1c(F)cccc1NC(=O)CC(c1ccc(Cl)cc1)C1CCOCC1)NS(=O)(=O)c1ccc(F)cc1.
What is the InChIKey of 3-(4-chlorophenyl)-N-[3-fluoro-2-[(3S)-3-[(4-fluorophenyl)sulfonylamino]-4-[2-hydroxyethyl(methyl)amino]butyl]phenyl]-3-(oxan-4-yl)propanamide?
The InChIKey is FFNAUGOPQGGBGC-CEBUJLNPSA-N. The full InChI is InChI=1S/C33H40ClF2N3O5S/c1-39(17-18-40)22-27(38-45(42,43)28-12-9-26(35)10-13-28)11-14-29-31(36)3-2-4-32(29)37-33(41)21-30(24-15-19-44-20-16-24)23-5-7-25(34)8-6-23/h2-10,12-13,24,27,30,38,40H,11,14-22H2,1H3,(H,37,41)/t27-,30?/m0/s1.
What are the key properties of 3-(4-chlorophenyl)-N-[3-fluoro-2-[(3S)-3-[(4-fluorophenyl)sulfonylamino]-4-[2-hydroxyethyl(methyl)amino]butyl]phenyl]-3-(oxan-4-yl)propanamide?
3-(4-chlorophenyl)-N-[3-fluoro-2-[(3S)-3-[(4-fluorophenyl)sulfonylamino]-4-[2-hydroxyethyl(methyl)amino]butyl]phenyl]-3-(oxan-4-yl)propanamide has a molecular weight of 664.22 g/mol, XLogP of 5.36, 15 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-chlorophenyl)-N-[3-fluoro-2-[(3S)-3-[(4-fluorophenyl)sulfonylamino]-4-[2-hydroxyethyl(methyl)amino]butyl]phenyl]-3-(oxan-4-yl)propanamide is sourced from PubChem (CID 154927659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).