3-(benzenesulfonyl)-N-[1-[bis(4-chlorophenyl)methyl]azetidin-3-yl]propanamide

C25H24Cl2N2O3S — CID 142693594

IUPAC3-(benzenesulfonyl)-N-[1-[bis(4-chlorophenyl)methyl]azetidin-3-yl]propanamide
SMILESO=C(CCS(=O)(=O)c1ccccc1)NC1CN(C(c2ccc(Cl)cc2)c2ccc(Cl)cc2)C1
InChIInChI=1S/C25H24Cl2N2O3S/c26-20-10-6-18(7-11-20)25(19-8-12-21(27)13-9-19)29-16-22(17-29)28-24(30)14-15-33(31,32)23-4-2-1-3-5-23/h1-13,22,25H,14-17H2,(H,28,30)
InChIKeyIOWNZSWJUURFDD-UHFFFAOYSA-N
MW503.45 g/mol
LogP4.75
Rot. Bonds8

About 3-(benzenesulfonyl)-N-[1-[bis(4-chlorophenyl)methyl]azetidin-3-yl]propanamide

3-(benzenesulfonyl)-N-[1-[bis(4-chlorophenyl)methyl]azetidin-3-yl]propanamide (PubChem CID 142693594) has the molecular formula C25H24Cl2N2O3S and a molecular weight of 503.45 g/mol. Its IUPAC name is 3-(benzenesulfonyl)-N-[1-[bis(4-chlorophenyl)methyl]azetidin-3-yl]propanamide.

Molecular Properties

Compound Name3-(benzenesulfonyl)-N-[1-[bis(4-chlorophenyl)methyl]azetidin-3-yl]propanamide
PubChem CID142693594
Molecular FormulaC25H24Cl2N2O3S
Molecular Weight503.45 g/mol
Exact Mass502.09
IUPAC Name3-(benzenesulfonyl)-N-[1-[bis(4-chlorophenyl)methyl]azetidin-3-yl]propanamide
SMILESO=C(CCS(=O)(=O)c1ccccc1)NC1CN(C(c2ccc(Cl)cc2)c2ccc(Cl)cc2)C1
InChIInChI=1S/C25H24Cl2N2O3S/c26-20-10-6-18(7-11-20)25(19-8-12-21(27)13-9-19)29-16-22(17-29)28-24(30)14-15-33(31,32)23-4-2-1-3-5-23/h1-13,22,25H,14-17H2,(H,28,30)
InChIKeyIOWNZSWJUURFDD-UHFFFAOYSA-N
XLogP4.75
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500503.45
LogP ≤ 54.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-(benzenesulfonyl)-N-[1-[bis(4-chlorophenyl)methyl]azetidin-3-yl]propanamide?
The IUPAC name of 3-(benzenesulfonyl)-N-[1-[bis(4-chlorophenyl)methyl]azetidin-3-yl]propanamide (CID 142693594) is 3-(benzenesulfonyl)-N-[1-[bis(4-chlorophenyl)methyl]azetidin-3-yl]propanamide.
What is the SMILES notation for 3-(benzenesulfonyl)-N-[1-[bis(4-chlorophenyl)methyl]azetidin-3-yl]propanamide?
The canonical SMILES for 3-(benzenesulfonyl)-N-[1-[bis(4-chlorophenyl)methyl]azetidin-3-yl]propanamide is O=C(CCS(=O)(=O)c1ccccc1)NC1CN(C(c2ccc(Cl)cc2)c2ccc(Cl)cc2)C1.
What is the InChIKey of 3-(benzenesulfonyl)-N-[1-[bis(4-chlorophenyl)methyl]azetidin-3-yl]propanamide?
The InChIKey is IOWNZSWJUURFDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24Cl2N2O3S/c26-20-10-6-18(7-11-20)25(19-8-12-21(27)13-9-19)29-16-22(17-29)28-24(30)14-15-33(31,32)23-4-2-1-3-5-23/h1-13,22,25H,14-17H2,(H,28,30).
What are the key properties of 3-(benzenesulfonyl)-N-[1-[bis(4-chlorophenyl)methyl]azetidin-3-yl]propanamide?
3-(benzenesulfonyl)-N-[1-[bis(4-chlorophenyl)methyl]azetidin-3-yl]propanamide has a molecular weight of 503.45 g/mol, XLogP of 4.75, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(benzenesulfonyl)-N-[1-[bis(4-chlorophenyl)methyl]azetidin-3-yl]propanamide is sourced from PubChem (CID 142693594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).