N-[3-[4-[2-[4-(3-chloropropoxy)-3-cyanophenyl]propan-2-yl]phenoxy]-2-oxopropyl]methanesulfonamide

C23H27ClN2O5S — CID 150660340

IUPACN-[3-[4-[2-[4-(3-chloropropoxy)-3-cyanophenyl]propan-2-yl]phenoxy]-2-oxopropyl]methanesulfonamide
SMILESCC(C)(c1ccc(OCC(=O)CNS(C)(=O)=O)cc1)c1ccc(OCCCCl)c(C#N)c1
InChIInChI=1S/C23H27ClN2O5S/c1-23(2,19-7-10-22(17(13-19)14-25)30-12-4-11-24)18-5-8-21(9-6-18)31-16-20(27)15-26-32(3,28)29/h5-10,13,26H,4,11-12,15-16H2,1-3H3
InChIKeyJDTLMWRPHGPBIE-UHFFFAOYSA-N
MW479.00 g/mol
LogP3.39
Rot. Bonds12

About N-[3-[4-[2-[4-(3-chloropropoxy)-3-cyanophenyl]propan-2-yl]phenoxy]-2-oxopropyl]methanesulfonamide

N-[3-[4-[2-[4-(3-chloropropoxy)-3-cyanophenyl]propan-2-yl]phenoxy]-2-oxopropyl]methanesulfonamide (PubChem CID 150660340) has the molecular formula C23H27ClN2O5S and a molecular weight of 479.00 g/mol. Its IUPAC name is N-[3-[4-[2-[4-(3-chloropropoxy)-3-cyanophenyl]propan-2-yl]phenoxy]-2-oxopropyl]methanesulfonamide.

Molecular Properties

Compound NameN-[3-[4-[2-[4-(3-chloropropoxy)-3-cyanophenyl]propan-2-yl]phenoxy]-2-oxopropyl]methanesulfonamide
PubChem CID150660340
Molecular FormulaC23H27ClN2O5S
Molecular Weight479.00 g/mol
Exact Mass478.13
IUPAC NameN-[3-[4-[2-[4-(3-chloropropoxy)-3-cyanophenyl]propan-2-yl]phenoxy]-2-oxopropyl]methanesulfonamide
SMILESCC(C)(c1ccc(OCC(=O)CNS(C)(=O)=O)cc1)c1ccc(OCCCCl)c(C#N)c1
InChIInChI=1S/C23H27ClN2O5S/c1-23(2,19-7-10-22(17(13-19)14-25)30-12-4-11-24)18-5-8-21(9-6-18)31-16-20(27)15-26-32(3,28)29/h5-10,13,26H,4,11-12,15-16H2,1-3H3
InChIKeyJDTLMWRPHGPBIE-UHFFFAOYSA-N
XLogP3.39
TPSA105.49 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.00
LogP ≤ 53.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

Analyze N-[3-[4-[2-[4-(3-chloropropoxy)-3-cyanophenyl]propan-2-yl]phenoxy]-2-oxopropyl]methanesulfonamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-[3-[4-[2-[4-(3-chloropropoxy)-3-cyanophenyl]propan-2-yl]phenoxy]-2-oxopropyl]methanesulfonamide?
The IUPAC name of N-[3-[4-[2-[4-(3-chloropropoxy)-3-cyanophenyl]propan-2-yl]phenoxy]-2-oxopropyl]methanesulfonamide (CID 150660340) is N-[3-[4-[2-[4-(3-chloropropoxy)-3-cyanophenyl]propan-2-yl]phenoxy]-2-oxopropyl]methanesulfonamide.
What is the SMILES notation for N-[3-[4-[2-[4-(3-chloropropoxy)-3-cyanophenyl]propan-2-yl]phenoxy]-2-oxopropyl]methanesulfonamide?
The canonical SMILES for N-[3-[4-[2-[4-(3-chloropropoxy)-3-cyanophenyl]propan-2-yl]phenoxy]-2-oxopropyl]methanesulfonamide is CC(C)(c1ccc(OCC(=O)CNS(C)(=O)=O)cc1)c1ccc(OCCCCl)c(C#N)c1.
What is the InChIKey of N-[3-[4-[2-[4-(3-chloropropoxy)-3-cyanophenyl]propan-2-yl]phenoxy]-2-oxopropyl]methanesulfonamide?
The InChIKey is JDTLMWRPHGPBIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27ClN2O5S/c1-23(2,19-7-10-22(17(13-19)14-25)30-12-4-11-24)18-5-8-21(9-6-18)31-16-20(27)15-26-32(3,28)29/h5-10,13,26H,4,11-12,15-16H2,1-3H3.
What are the key properties of N-[3-[4-[2-[4-(3-chloropropoxy)-3-cyanophenyl]propan-2-yl]phenoxy]-2-oxopropyl]methanesulfonamide?
N-[3-[4-[2-[4-(3-chloropropoxy)-3-cyanophenyl]propan-2-yl]phenoxy]-2-oxopropyl]methanesulfonamide has a molecular weight of 479.00 g/mol, XLogP of 3.39, 12 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[4-[2-[4-(3-chloropropoxy)-3-cyanophenyl]propan-2-yl]phenoxy]-2-oxopropyl]methanesulfonamide is sourced from PubChem (CID 150660340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).