N-[3-[4-[1-(3-ethylphenyl)propan-2-yl]phenoxy]propyl]methanesulfonamide

C21H29NO3S — CID 90809922

IUPACN-[3-[4-[1-(3-ethylphenyl)propan-2-yl]phenoxy]propyl]methanesulfonamide
SMILESCCc1cccc(CC(C)c2ccc(OCCCNS(C)(=O)=O)cc2)c1
InChIInChI=1S/C21H29NO3S/c1-4-18-7-5-8-19(16-18)15-17(2)20-9-11-21(12-10-20)25-14-6-13-22-26(3,23)24/h5,7-12,16-17,22H,4,6,13-15H2,1-3H3
InChIKeyKZOQGTYJUKTSFX-UHFFFAOYSA-N
MW375.53 g/mol
LogP3.91
Rot. Bonds10

About N-[3-[4-[1-(3-ethylphenyl)propan-2-yl]phenoxy]propyl]methanesulfonamide

N-[3-[4-[1-(3-ethylphenyl)propan-2-yl]phenoxy]propyl]methanesulfonamide (PubChem CID 90809922) has the molecular formula C21H29NO3S and a molecular weight of 375.53 g/mol. Its IUPAC name is N-[3-[4-[1-(3-ethylphenyl)propan-2-yl]phenoxy]propyl]methanesulfonamide.

Molecular Properties

Compound NameN-[3-[4-[1-(3-ethylphenyl)propan-2-yl]phenoxy]propyl]methanesulfonamide
PubChem CID90809922
Molecular FormulaC21H29NO3S
Molecular Weight375.53 g/mol
Exact Mass375.19
IUPAC NameN-[3-[4-[1-(3-ethylphenyl)propan-2-yl]phenoxy]propyl]methanesulfonamide
SMILESCCc1cccc(CC(C)c2ccc(OCCCNS(C)(=O)=O)cc2)c1
InChIInChI=1S/C21H29NO3S/c1-4-18-7-5-8-19(16-18)15-17(2)20-9-11-21(12-10-20)25-14-6-13-22-26(3,23)24/h5,7-12,16-17,22H,4,6,13-15H2,1-3H3
InChIKeyKZOQGTYJUKTSFX-UHFFFAOYSA-N
XLogP3.91
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.53
LogP ≤ 53.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[3-[4-[1-(3-ethylphenyl)propan-2-yl]phenoxy]propyl]methanesulfonamide?
The IUPAC name of N-[3-[4-[1-(3-ethylphenyl)propan-2-yl]phenoxy]propyl]methanesulfonamide (CID 90809922) is N-[3-[4-[1-(3-ethylphenyl)propan-2-yl]phenoxy]propyl]methanesulfonamide.
What is the SMILES notation for N-[3-[4-[1-(3-ethylphenyl)propan-2-yl]phenoxy]propyl]methanesulfonamide?
The canonical SMILES for N-[3-[4-[1-(3-ethylphenyl)propan-2-yl]phenoxy]propyl]methanesulfonamide is CCc1cccc(CC(C)c2ccc(OCCCNS(C)(=O)=O)cc2)c1.
What is the InChIKey of N-[3-[4-[1-(3-ethylphenyl)propan-2-yl]phenoxy]propyl]methanesulfonamide?
The InChIKey is KZOQGTYJUKTSFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29NO3S/c1-4-18-7-5-8-19(16-18)15-17(2)20-9-11-21(12-10-20)25-14-6-13-22-26(3,23)24/h5,7-12,16-17,22H,4,6,13-15H2,1-3H3.
What are the key properties of N-[3-[4-[1-(3-ethylphenyl)propan-2-yl]phenoxy]propyl]methanesulfonamide?
N-[3-[4-[1-(3-ethylphenyl)propan-2-yl]phenoxy]propyl]methanesulfonamide has a molecular weight of 375.53 g/mol, XLogP of 3.91, 10 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[4-[1-(3-ethylphenyl)propan-2-yl]phenoxy]propyl]methanesulfonamide is sourced from PubChem (CID 90809922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).