N-[(2S)-1-amino-3-hydroxy-1-oxopropan-2-yl]-3-[[1-[bis(4-chlorophenyl)methyl]azetidin-3-yl]-methylsulfonylamino]-5-fluorobenzamide

C27H27Cl2FN4O5S — CID 42636041

IUPACN-[(2S)-1-amino-3-hydroxy-1-oxopropan-2-yl]-3-[[1-[bis(4-chlorophenyl)methyl]azetidin-3-yl]-methylsulfonylamino]-5-fluorobenzamide
SMILESCS(=O)(=O)N(c1cc(F)cc(C(=O)N[C@@H](CO)C(N)=O)c1)C1CN(C(c2ccc(Cl)cc2)c2ccc(Cl)cc2)C1
InChIInChI=1S/C27H27Cl2FN4O5S/c1-40(38,39)34(22-11-18(10-21(30)12-22)27(37)32-24(15-35)26(31)36)23-13-33(14-23)25(16-2-6-19(28)7-3-16)17-4-8-20(29)9-5-17/h2-12,23-25,35H,13-15H2,1H3,(H2,31,36)(H,32,37)/t24-/m0/s1
InChIKeyALBYSBAWTXMMJS-DEOSSOPVSA-N
MW609.51 g/mol
LogP2.95
Rot. Bonds10

About N-[(2S)-1-amino-3-hydroxy-1-oxopropan-2-yl]-3-[[1-[bis(4-chlorophenyl)methyl]azetidin-3-yl]-methylsulfonylamino]-5-fluorobenzamide

N-[(2S)-1-amino-3-hydroxy-1-oxopropan-2-yl]-3-[[1-[bis(4-chlorophenyl)methyl]azetidin-3-yl]-methylsulfonylamino]-5-fluorobenzamide (PubChem CID 42636041) has the molecular formula C27H27Cl2FN4O5S and a molecular weight of 609.51 g/mol. Its IUPAC name is N-[(2S)-1-amino-3-hydroxy-1-oxopropan-2-yl]-3-[[1-[bis(4-chlorophenyl)methyl]azetidin-3-yl]-methylsulfonylamino]-5-fluorobenzamide.

Molecular Properties

Compound NameN-[(2S)-1-amino-3-hydroxy-1-oxopropan-2-yl]-3-[[1-[bis(4-chlorophenyl)methyl]azetidin-3-yl]-methylsulfonylamino]-5-fluorobenzamide
PubChem CID42636041
Molecular FormulaC27H27Cl2FN4O5S
Molecular Weight609.51 g/mol
Exact Mass608.11
IUPAC NameN-[(2S)-1-amino-3-hydroxy-1-oxopropan-2-yl]-3-[[1-[bis(4-chlorophenyl)methyl]azetidin-3-yl]-methylsulfonylamino]-5-fluorobenzamide
SMILESCS(=O)(=O)N(c1cc(F)cc(C(=O)N[C@@H](CO)C(N)=O)c1)C1CN(C(c2ccc(Cl)cc2)c2ccc(Cl)cc2)C1
InChIInChI=1S/C27H27Cl2FN4O5S/c1-40(38,39)34(22-11-18(10-21(30)12-22)27(37)32-24(15-35)26(31)36)23-13-33(14-23)25(16-2-6-19(28)7-3-16)17-4-8-20(29)9-5-17/h2-12,23-25,35H,13-15H2,1H3,(H2,31,36)(H,32,37)/t24-/m0/s1
InChIKeyALBYSBAWTXMMJS-DEOSSOPVSA-N
XLogP2.95
TPSA133.04 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500609.51
LogP ≤ 52.95
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[(2S)-1-amino-3-hydroxy-1-oxopropan-2-yl]-3-[[1-[bis(4-chlorophenyl)methyl]azetidin-3-yl]-methylsulfonylamino]-5-fluorobenzamide?
The IUPAC name of N-[(2S)-1-amino-3-hydroxy-1-oxopropan-2-yl]-3-[[1-[bis(4-chlorophenyl)methyl]azetidin-3-yl]-methylsulfonylamino]-5-fluorobenzamide (CID 42636041) is N-[(2S)-1-amino-3-hydroxy-1-oxopropan-2-yl]-3-[[1-[bis(4-chlorophenyl)methyl]azetidin-3-yl]-methylsulfonylamino]-5-fluorobenzamide.
What is the SMILES notation for N-[(2S)-1-amino-3-hydroxy-1-oxopropan-2-yl]-3-[[1-[bis(4-chlorophenyl)methyl]azetidin-3-yl]-methylsulfonylamino]-5-fluorobenzamide?
The canonical SMILES for N-[(2S)-1-amino-3-hydroxy-1-oxopropan-2-yl]-3-[[1-[bis(4-chlorophenyl)methyl]azetidin-3-yl]-methylsulfonylamino]-5-fluorobenzamide is CS(=O)(=O)N(c1cc(F)cc(C(=O)N[C@@H](CO)C(N)=O)c1)C1CN(C(c2ccc(Cl)cc2)c2ccc(Cl)cc2)C1.
What is the InChIKey of N-[(2S)-1-amino-3-hydroxy-1-oxopropan-2-yl]-3-[[1-[bis(4-chlorophenyl)methyl]azetidin-3-yl]-methylsulfonylamino]-5-fluorobenzamide?
The InChIKey is ALBYSBAWTXMMJS-DEOSSOPVSA-N. The full InChI is InChI=1S/C27H27Cl2FN4O5S/c1-40(38,39)34(22-11-18(10-21(30)12-22)27(37)32-24(15-35)26(31)36)23-13-33(14-23)25(16-2-6-19(28)7-3-16)17-4-8-20(29)9-5-17/h2-12,23-25,35H,13-15H2,1H3,(H2,31,36)(H,32,37)/t24-/m0/s1.
What are the key properties of N-[(2S)-1-amino-3-hydroxy-1-oxopropan-2-yl]-3-[[1-[bis(4-chlorophenyl)methyl]azetidin-3-yl]-methylsulfonylamino]-5-fluorobenzamide?
N-[(2S)-1-amino-3-hydroxy-1-oxopropan-2-yl]-3-[[1-[bis(4-chlorophenyl)methyl]azetidin-3-yl]-methylsulfonylamino]-5-fluorobenzamide has a molecular weight of 609.51 g/mol, XLogP of 2.95, 10 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-1-amino-3-hydroxy-1-oxopropan-2-yl]-3-[[1-[bis(4-chlorophenyl)methyl]azetidin-3-yl]-methylsulfonylamino]-5-fluorobenzamide is sourced from PubChem (CID 42636041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).