3-[[1-[bis(4-chlorophenyl)methyl]azetidin-3-yl]methylsulfonylamino]-N-(1,3-dihydroxypropan-2-yl)benzamide

C27H29Cl2N3O5S — CID 68638182

IUPAC3-[[1-[bis(4-chlorophenyl)methyl]azetidin-3-yl]methylsulfonylamino]-N-(1,3-dihydroxypropan-2-yl)benzamide
SMILESO=C(NC(CO)CO)c1cccc(NS(=O)(=O)CC2CN(C(c3ccc(Cl)cc3)c3ccc(Cl)cc3)C2)c1
InChIInChI=1S/C27H29Cl2N3O5S/c28-22-8-4-19(5-9-22)26(20-6-10-23(29)11-7-20)32-13-18(14-32)17-38(36,37)31-24-3-1-2-21(12-24)27(35)30-25(15-33)16-34/h1-12,18,25-26,31,33-34H,13-17H2,(H,30,35)
InChIKeyCHTMBPAKVYOBDV-UHFFFAOYSA-N
MW578.52 g/mol
LogP3.54
Rot. Bonds11

About 3-[[1-[bis(4-chlorophenyl)methyl]azetidin-3-yl]methylsulfonylamino]-N-(1,3-dihydroxypropan-2-yl)benzamide

3-[[1-[bis(4-chlorophenyl)methyl]azetidin-3-yl]methylsulfonylamino]-N-(1,3-dihydroxypropan-2-yl)benzamide (PubChem CID 68638182) has the molecular formula C27H29Cl2N3O5S and a molecular weight of 578.52 g/mol. Its IUPAC name is 3-[[1-[bis(4-chlorophenyl)methyl]azetidin-3-yl]methylsulfonylamino]-N-(1,3-dihydroxypropan-2-yl)benzamide.

Molecular Properties

Compound Name3-[[1-[bis(4-chlorophenyl)methyl]azetidin-3-yl]methylsulfonylamino]-N-(1,3-dihydroxypropan-2-yl)benzamide
PubChem CID68638182
Molecular FormulaC27H29Cl2N3O5S
Molecular Weight578.52 g/mol
Exact Mass577.12
IUPAC Name3-[[1-[bis(4-chlorophenyl)methyl]azetidin-3-yl]methylsulfonylamino]-N-(1,3-dihydroxypropan-2-yl)benzamide
SMILESO=C(NC(CO)CO)c1cccc(NS(=O)(=O)CC2CN(C(c3ccc(Cl)cc3)c3ccc(Cl)cc3)C2)c1
InChIInChI=1S/C27H29Cl2N3O5S/c28-22-8-4-19(5-9-22)26(20-6-10-23(29)11-7-20)32-13-18(14-32)17-38(36,37)31-24-3-1-2-21(12-24)27(35)30-25(15-33)16-34/h1-12,18,25-26,31,33-34H,13-17H2,(H,30,35)
InChIKeyCHTMBPAKVYOBDV-UHFFFAOYSA-N
XLogP3.54
TPSA118.97 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500578.52
LogP ≤ 53.54
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[[1-[bis(4-chlorophenyl)methyl]azetidin-3-yl]methylsulfonylamino]-N-(1,3-dihydroxypropan-2-yl)benzamide?
The IUPAC name of 3-[[1-[bis(4-chlorophenyl)methyl]azetidin-3-yl]methylsulfonylamino]-N-(1,3-dihydroxypropan-2-yl)benzamide (CID 68638182) is 3-[[1-[bis(4-chlorophenyl)methyl]azetidin-3-yl]methylsulfonylamino]-N-(1,3-dihydroxypropan-2-yl)benzamide.
What is the SMILES notation for 3-[[1-[bis(4-chlorophenyl)methyl]azetidin-3-yl]methylsulfonylamino]-N-(1,3-dihydroxypropan-2-yl)benzamide?
The canonical SMILES for 3-[[1-[bis(4-chlorophenyl)methyl]azetidin-3-yl]methylsulfonylamino]-N-(1,3-dihydroxypropan-2-yl)benzamide is O=C(NC(CO)CO)c1cccc(NS(=O)(=O)CC2CN(C(c3ccc(Cl)cc3)c3ccc(Cl)cc3)C2)c1.
What is the InChIKey of 3-[[1-[bis(4-chlorophenyl)methyl]azetidin-3-yl]methylsulfonylamino]-N-(1,3-dihydroxypropan-2-yl)benzamide?
The InChIKey is CHTMBPAKVYOBDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29Cl2N3O5S/c28-22-8-4-19(5-9-22)26(20-6-10-23(29)11-7-20)32-13-18(14-32)17-38(36,37)31-24-3-1-2-21(12-24)27(35)30-25(15-33)16-34/h1-12,18,25-26,31,33-34H,13-17H2,(H,30,35).
What are the key properties of 3-[[1-[bis(4-chlorophenyl)methyl]azetidin-3-yl]methylsulfonylamino]-N-(1,3-dihydroxypropan-2-yl)benzamide?
3-[[1-[bis(4-chlorophenyl)methyl]azetidin-3-yl]methylsulfonylamino]-N-(1,3-dihydroxypropan-2-yl)benzamide has a molecular weight of 578.52 g/mol, XLogP of 3.54, 11 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[1-[bis(4-chlorophenyl)methyl]azetidin-3-yl]methylsulfonylamino]-N-(1,3-dihydroxypropan-2-yl)benzamide is sourced from PubChem (CID 68638182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).