N-[3-[4-[(3R,4S)-3-[(3S)-3-(4-fluorophenyl)-3-hydroxypropyl]-2-oxo-4-[4-(1,2,3-trihydroxypropan-2-yl)phenyl]azetidin-1-yl]phenyl]propyl]methanesulfonamide

C31H37FN2O7S — CID 24857790

IUPACN-[3-[4-[(3R,4S)-3-[(3S)-3-(4-fluorophenyl)-3-hydroxypropyl]-2-oxo-4-[4-(1,2,3-trihydroxypropan-2-yl)phenyl]azetidin-1-yl]phenyl]propyl]methanesulfonamide
SMILESCS(=O)(=O)NCCCc1ccc(N2C(=O)[C@H](CC[C@H](O)c3ccc(F)cc3)[C@H]2c2ccc(C(O)(CO)CO)cc2)cc1
InChIInChI=1S/C31H37FN2O7S/c1-42(40,41)33-18-2-3-21-4-14-26(15-5-21)34-29(23-6-10-24(11-7-23)31(39,19-35)20-36)27(30(34)38)16-17-28(37)22-8-12-25(32)13-9-22/h4-15,27-29,33,35-37,39H,2-3,16-20H2,1H3/t27-,28+,29-/m1/s1
InChIKeyCLBLFMDESVABSP-SSBOKUKZSA-N
MW600.71 g/mol
LogP2.70
Rot. Bonds14

About N-[3-[4-[(3R,4S)-3-[(3S)-3-(4-fluorophenyl)-3-hydroxypropyl]-2-oxo-4-[4-(1,2,3-trihydroxypropan-2-yl)phenyl]azetidin-1-yl]phenyl]propyl]methanesulfonamide

N-[3-[4-[(3R,4S)-3-[(3S)-3-(4-fluorophenyl)-3-hydroxypropyl]-2-oxo-4-[4-(1,2,3-trihydroxypropan-2-yl)phenyl]azetidin-1-yl]phenyl]propyl]methanesulfonamide (PubChem CID 24857790) has the molecular formula C31H37FN2O7S and a molecular weight of 600.71 g/mol. Its IUPAC name is N-[3-[4-[(3R,4S)-3-[(3S)-3-(4-fluorophenyl)-3-hydroxypropyl]-2-oxo-4-[4-(1,2,3-trihydroxypropan-2-yl)phenyl]azetidin-1-yl]phenyl]propyl]methanesulfonamide.

Molecular Properties

Compound NameN-[3-[4-[(3R,4S)-3-[(3S)-3-(4-fluorophenyl)-3-hydroxypropyl]-2-oxo-4-[4-(1,2,3-trihydroxypropan-2-yl)phenyl]azetidin-1-yl]phenyl]propyl]methanesulfonamide
PubChem CID24857790
Molecular FormulaC31H37FN2O7S
Molecular Weight600.71 g/mol
Exact Mass600.23
IUPAC NameN-[3-[4-[(3R,4S)-3-[(3S)-3-(4-fluorophenyl)-3-hydroxypropyl]-2-oxo-4-[4-(1,2,3-trihydroxypropan-2-yl)phenyl]azetidin-1-yl]phenyl]propyl]methanesulfonamide
SMILESCS(=O)(=O)NCCCc1ccc(N2C(=O)[C@H](CC[C@H](O)c3ccc(F)cc3)[C@H]2c2ccc(C(O)(CO)CO)cc2)cc1
InChIInChI=1S/C31H37FN2O7S/c1-42(40,41)33-18-2-3-21-4-14-26(15-5-21)34-29(23-6-10-24(11-7-23)31(39,19-35)20-36)27(30(34)38)16-17-28(37)22-8-12-25(32)13-9-22/h4-15,27-29,33,35-37,39H,2-3,16-20H2,1H3/t27-,28+,29-/m1/s1
InChIKeyCLBLFMDESVABSP-SSBOKUKZSA-N
XLogP2.70
TPSA147.40 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds14
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500600.71
LogP ≤ 52.70
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[3-[4-[(3R,4S)-3-[(3S)-3-(4-fluorophenyl)-3-hydroxypropyl]-2-oxo-4-[4-(1,2,3-trihydroxypropan-2-yl)phenyl]azetidin-1-yl]phenyl]propyl]methanesulfonamide?
The IUPAC name of N-[3-[4-[(3R,4S)-3-[(3S)-3-(4-fluorophenyl)-3-hydroxypropyl]-2-oxo-4-[4-(1,2,3-trihydroxypropan-2-yl)phenyl]azetidin-1-yl]phenyl]propyl]methanesulfonamide (CID 24857790) is N-[3-[4-[(3R,4S)-3-[(3S)-3-(4-fluorophenyl)-3-hydroxypropyl]-2-oxo-4-[4-(1,2,3-trihydroxypropan-2-yl)phenyl]azetidin-1-yl]phenyl]propyl]methanesulfonamide.
What is the SMILES notation for N-[3-[4-[(3R,4S)-3-[(3S)-3-(4-fluorophenyl)-3-hydroxypropyl]-2-oxo-4-[4-(1,2,3-trihydroxypropan-2-yl)phenyl]azetidin-1-yl]phenyl]propyl]methanesulfonamide?
The canonical SMILES for N-[3-[4-[(3R,4S)-3-[(3S)-3-(4-fluorophenyl)-3-hydroxypropyl]-2-oxo-4-[4-(1,2,3-trihydroxypropan-2-yl)phenyl]azetidin-1-yl]phenyl]propyl]methanesulfonamide is CS(=O)(=O)NCCCc1ccc(N2C(=O)[C@H](CC[C@H](O)c3ccc(F)cc3)[C@H]2c2ccc(C(O)(CO)CO)cc2)cc1.
What is the InChIKey of N-[3-[4-[(3R,4S)-3-[(3S)-3-(4-fluorophenyl)-3-hydroxypropyl]-2-oxo-4-[4-(1,2,3-trihydroxypropan-2-yl)phenyl]azetidin-1-yl]phenyl]propyl]methanesulfonamide?
The InChIKey is CLBLFMDESVABSP-SSBOKUKZSA-N. The full InChI is InChI=1S/C31H37FN2O7S/c1-42(40,41)33-18-2-3-21-4-14-26(15-5-21)34-29(23-6-10-24(11-7-23)31(39,19-35)20-36)27(30(34)38)16-17-28(37)22-8-12-25(32)13-9-22/h4-15,27-29,33,35-37,39H,2-3,16-20H2,1H3/t27-,28+,29-/m1/s1.
What are the key properties of N-[3-[4-[(3R,4S)-3-[(3S)-3-(4-fluorophenyl)-3-hydroxypropyl]-2-oxo-4-[4-(1,2,3-trihydroxypropan-2-yl)phenyl]azetidin-1-yl]phenyl]propyl]methanesulfonamide?
N-[3-[4-[(3R,4S)-3-[(3S)-3-(4-fluorophenyl)-3-hydroxypropyl]-2-oxo-4-[4-(1,2,3-trihydroxypropan-2-yl)phenyl]azetidin-1-yl]phenyl]propyl]methanesulfonamide has a molecular weight of 600.71 g/mol, XLogP of 2.70, 14 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[4-[(3R,4S)-3-[(3S)-3-(4-fluorophenyl)-3-hydroxypropyl]-2-oxo-4-[4-(1,2,3-trihydroxypropan-2-yl)phenyl]azetidin-1-yl]phenyl]propyl]methanesulfonamide is sourced from PubChem (CID 24857790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).