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

C30H27Cl2FN4O3S — CID 44815800

IUPAC3-[[1-[bis(4-chlorophenyl)methyl]azetidin-3-yl]-methylsulfonylamino]-5-fluoro-N-(4-methyl-2-pyridinyl)benzamide
SMILESCc1ccnc(NC(=O)c2cc(F)cc(N(C3CN(C(c4ccc(Cl)cc4)c4ccc(Cl)cc4)C3)S(C)(=O)=O)c2)c1
InChIInChI=1S/C30H27Cl2FN4O3S/c1-19-11-12-34-28(13-19)35-30(38)22-14-25(33)16-26(15-22)37(41(2,39)40)27-17-36(18-27)29(20-3-7-23(31)8-4-20)21-5-9-24(32)10-6-21/h3-16,27,29H,17-18H2,1-2H3,(H,34,35,38)
InChIKeyDDXGBYLDYXUSPK-UHFFFAOYSA-N
MW613.54 g/mol
LogP6.33
Rot. Bonds8

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

3-[[1-[bis(4-chlorophenyl)methyl]azetidin-3-yl]-methylsulfonylamino]-5-fluoro-N-(4-methyl-2-pyridinyl)benzamide (PubChem CID 44815800) has the molecular formula C30H27Cl2FN4O3S and a molecular weight of 613.54 g/mol. Its IUPAC name is 3-[[1-[bis(4-chlorophenyl)methyl]azetidin-3-yl]-methylsulfonylamino]-5-fluoro-N-(4-methyl-2-pyridinyl)benzamide.

Molecular Properties

Compound Name3-[[1-[bis(4-chlorophenyl)methyl]azetidin-3-yl]-methylsulfonylamino]-5-fluoro-N-(4-methyl-2-pyridinyl)benzamide
PubChem CID44815800
Molecular FormulaC30H27Cl2FN4O3S
Molecular Weight613.54 g/mol
Exact Mass612.12
IUPAC Name3-[[1-[bis(4-chlorophenyl)methyl]azetidin-3-yl]-methylsulfonylamino]-5-fluoro-N-(4-methyl-2-pyridinyl)benzamide
SMILESCc1ccnc(NC(=O)c2cc(F)cc(N(C3CN(C(c4ccc(Cl)cc4)c4ccc(Cl)cc4)C3)S(C)(=O)=O)c2)c1
InChIInChI=1S/C30H27Cl2FN4O3S/c1-19-11-12-34-28(13-19)35-30(38)22-14-25(33)16-26(15-22)37(41(2,39)40)27-17-36(18-27)29(20-3-7-23(31)8-4-20)21-5-9-24(32)10-6-21/h3-16,27,29H,17-18H2,1-2H3,(H,34,35,38)
InChIKeyDDXGBYLDYXUSPK-UHFFFAOYSA-N
XLogP6.33
TPSA82.61 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500613.54
LogP ≤ 56.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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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-(4-methyl-2-pyridinyl)benzamide?
The IUPAC name of 3-[[1-[bis(4-chlorophenyl)methyl]azetidin-3-yl]-methylsulfonylamino]-5-fluoro-N-(4-methyl-2-pyridinyl)benzamide (CID 44815800) is 3-[[1-[bis(4-chlorophenyl)methyl]azetidin-3-yl]-methylsulfonylamino]-5-fluoro-N-(4-methyl-2-pyridinyl)benzamide.
What is the SMILES notation for 3-[[1-[bis(4-chlorophenyl)methyl]azetidin-3-yl]-methylsulfonylamino]-5-fluoro-N-(4-methyl-2-pyridinyl)benzamide?
The canonical SMILES for 3-[[1-[bis(4-chlorophenyl)methyl]azetidin-3-yl]-methylsulfonylamino]-5-fluoro-N-(4-methyl-2-pyridinyl)benzamide is Cc1ccnc(NC(=O)c2cc(F)cc(N(C3CN(C(c4ccc(Cl)cc4)c4ccc(Cl)cc4)C3)S(C)(=O)=O)c2)c1.
What is the InChIKey of 3-[[1-[bis(4-chlorophenyl)methyl]azetidin-3-yl]-methylsulfonylamino]-5-fluoro-N-(4-methyl-2-pyridinyl)benzamide?
The InChIKey is DDXGBYLDYXUSPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H27Cl2FN4O3S/c1-19-11-12-34-28(13-19)35-30(38)22-14-25(33)16-26(15-22)37(41(2,39)40)27-17-36(18-27)29(20-3-7-23(31)8-4-20)21-5-9-24(32)10-6-21/h3-16,27,29H,17-18H2,1-2H3,(H,34,35,38).
What are the key properties of 3-[[1-[bis(4-chlorophenyl)methyl]azetidin-3-yl]-methylsulfonylamino]-5-fluoro-N-(4-methyl-2-pyridinyl)benzamide?
3-[[1-[bis(4-chlorophenyl)methyl]azetidin-3-yl]-methylsulfonylamino]-5-fluoro-N-(4-methyl-2-pyridinyl)benzamide has a molecular weight of 613.54 g/mol, XLogP of 6.33, 8 rotatable bonds, 1 hydrogen bond donors, and 5 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-(4-methyl-2-pyridinyl)benzamide is sourced from PubChem (CID 44815800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).