3-[[1-[bis(4-chlorophenyl)methyl]azetidin-3-yl]-methylsulfonylamino]-5-fluoro-N-[2-(1,2,4-triazol-1-yl)propyl]benzamide

C29H29Cl2FN6O3S — CID 67072825

IUPAC3-[[1-[bis(4-chlorophenyl)methyl]azetidin-3-yl]-methylsulfonylamino]-5-fluoro-N-[2-(1,2,4-triazol-1-yl)propyl]benzamide
SMILESCC(CNC(=O)c1cc(F)cc(N(C2CN(C(c3ccc(Cl)cc3)c3ccc(Cl)cc3)C2)S(C)(=O)=O)c1)n1cncn1
InChIInChI=1S/C29H29Cl2FN6O3S/c1-19(37-18-33-17-35-37)14-34-29(39)22-11-25(32)13-26(12-22)38(42(2,40)41)27-15-36(16-27)28(20-3-7-23(30)8-4-20)21-5-9-24(31)10-6-21/h3-13,17-19,27-28H,14-16H2,1-2H3,(H,34,39)
InChIKeyFYTPLMBDPFZCGN-UHFFFAOYSA-N
MW631.56 g/mol
LogP4.95
Rot. Bonds10

About 3-[[1-[bis(4-chlorophenyl)methyl]azetidin-3-yl]-methylsulfonylamino]-5-fluoro-N-[2-(1,2,4-triazol-1-yl)propyl]benzamide

3-[[1-[bis(4-chlorophenyl)methyl]azetidin-3-yl]-methylsulfonylamino]-5-fluoro-N-[2-(1,2,4-triazol-1-yl)propyl]benzamide (PubChem CID 67072825) has the molecular formula C29H29Cl2FN6O3S and a molecular weight of 631.56 g/mol. Its IUPAC name is 3-[[1-[bis(4-chlorophenyl)methyl]azetidin-3-yl]-methylsulfonylamino]-5-fluoro-N-[2-(1,2,4-triazol-1-yl)propyl]benzamide.

Molecular Properties

Compound Name3-[[1-[bis(4-chlorophenyl)methyl]azetidin-3-yl]-methylsulfonylamino]-5-fluoro-N-[2-(1,2,4-triazol-1-yl)propyl]benzamide
PubChem CID67072825
Molecular FormulaC29H29Cl2FN6O3S
Molecular Weight631.56 g/mol
Exact Mass630.14
IUPAC Name3-[[1-[bis(4-chlorophenyl)methyl]azetidin-3-yl]-methylsulfonylamino]-5-fluoro-N-[2-(1,2,4-triazol-1-yl)propyl]benzamide
SMILESCC(CNC(=O)c1cc(F)cc(N(C2CN(C(c3ccc(Cl)cc3)c3ccc(Cl)cc3)C2)S(C)(=O)=O)c1)n1cncn1
InChIInChI=1S/C29H29Cl2FN6O3S/c1-19(37-18-33-17-35-37)14-34-29(39)22-11-25(32)13-26(12-22)38(42(2,40)41)27-15-36(16-27)28(20-3-7-23(30)8-4-20)21-5-9-24(31)10-6-21/h3-13,17-19,27-28H,14-16H2,1-2H3,(H,34,39)
InChIKeyFYTPLMBDPFZCGN-UHFFFAOYSA-N
XLogP4.95
TPSA100.43 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500631.56
LogP ≤ 54.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-[[1-[bis(4-chlorophenyl)methyl]azetidin-3-yl]-methylsulfonylamino]-5-fluoro-N-[2-(1,2,4-triazol-1-yl)propyl]benzamide?
The IUPAC name of 3-[[1-[bis(4-chlorophenyl)methyl]azetidin-3-yl]-methylsulfonylamino]-5-fluoro-N-[2-(1,2,4-triazol-1-yl)propyl]benzamide (CID 67072825) is 3-[[1-[bis(4-chlorophenyl)methyl]azetidin-3-yl]-methylsulfonylamino]-5-fluoro-N-[2-(1,2,4-triazol-1-yl)propyl]benzamide.
What is the SMILES notation for 3-[[1-[bis(4-chlorophenyl)methyl]azetidin-3-yl]-methylsulfonylamino]-5-fluoro-N-[2-(1,2,4-triazol-1-yl)propyl]benzamide?
The canonical SMILES for 3-[[1-[bis(4-chlorophenyl)methyl]azetidin-3-yl]-methylsulfonylamino]-5-fluoro-N-[2-(1,2,4-triazol-1-yl)propyl]benzamide is CC(CNC(=O)c1cc(F)cc(N(C2CN(C(c3ccc(Cl)cc3)c3ccc(Cl)cc3)C2)S(C)(=O)=O)c1)n1cncn1.
What is the InChIKey of 3-[[1-[bis(4-chlorophenyl)methyl]azetidin-3-yl]-methylsulfonylamino]-5-fluoro-N-[2-(1,2,4-triazol-1-yl)propyl]benzamide?
The InChIKey is FYTPLMBDPFZCGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H29Cl2FN6O3S/c1-19(37-18-33-17-35-37)14-34-29(39)22-11-25(32)13-26(12-22)38(42(2,40)41)27-15-36(16-27)28(20-3-7-23(30)8-4-20)21-5-9-24(31)10-6-21/h3-13,17-19,27-28H,14-16H2,1-2H3,(H,34,39).
What are the key properties of 3-[[1-[bis(4-chlorophenyl)methyl]azetidin-3-yl]-methylsulfonylamino]-5-fluoro-N-[2-(1,2,4-triazol-1-yl)propyl]benzamide?
3-[[1-[bis(4-chlorophenyl)methyl]azetidin-3-yl]-methylsulfonylamino]-5-fluoro-N-[2-(1,2,4-triazol-1-yl)propyl]benzamide has a molecular weight of 631.56 g/mol, XLogP of 4.95, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[1-[bis(4-chlorophenyl)methyl]azetidin-3-yl]-methylsulfonylamino]-5-fluoro-N-[2-(1,2,4-triazol-1-yl)propyl]benzamide is sourced from PubChem (CID 67072825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).