N-[(4-butoxyphenyl)methyl]ethanesulfonamide

C13H21NO3S — CID 110781180

IUPACN-[(4-butoxyphenyl)methyl]ethanesulfonamide
SMILESCCCCOc1ccc(CNS(=O)(=O)CC)cc1
InChIInChI=1S/C13H21NO3S/c1-3-5-10-17-13-8-6-12(7-9-13)11-14-18(15,16)4-2/h6-9,14H,3-5,10-11H2,1-2H3
InChIKeyOECNYMJTEGBEAH-UHFFFAOYSA-N
MW271.38 g/mol
LogP2.30
Rot. Bonds8

About N-[(4-butoxyphenyl)methyl]ethanesulfonamide

N-[(4-butoxyphenyl)methyl]ethanesulfonamide (PubChem CID 110781180) has the molecular formula C13H21NO3S and a molecular weight of 271.38 g/mol. Its IUPAC name is N-[(4-butoxyphenyl)methyl]ethanesulfonamide.

Molecular Properties

Compound NameN-[(4-butoxyphenyl)methyl]ethanesulfonamide
PubChem CID110781180
Molecular FormulaC13H21NO3S
Molecular Weight271.38 g/mol
Exact Mass271.12
IUPAC NameN-[(4-butoxyphenyl)methyl]ethanesulfonamide
SMILESCCCCOc1ccc(CNS(=O)(=O)CC)cc1
InChIInChI=1S/C13H21NO3S/c1-3-5-10-17-13-8-6-12(7-9-13)11-14-18(15,16)4-2/h6-9,14H,3-5,10-11H2,1-2H3
InChIKeyOECNYMJTEGBEAH-UHFFFAOYSA-N
XLogP2.30
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.38
LogP ≤ 52.30
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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Related Compounds

N-[[4-(2-methoxyethoxy)phenyl]methyl]ethanesulfonamide
CID 47372245
N-[(4-butoxyphenyl)methyl]methanesulfonamide
CID 22246920
N-[[4-(2-methylpropoxy)phenyl]methyl]ethanesulfonamide
CID 47372852
N-benzyl-2-(4-ethylphenoxy)ethanesulfonamide
CID 90518723
1-(3-cyanophenyl)-N-[(4-propoxyphenyl)methyl]methanesulfonamide
CID 87032785
N-[(4-octoxyphenyl)methyl]hydroxylamine
CID 22368623
1,3-bis[(4-butoxyphenyl)methyl]thiourea
CID 3095518
N-[2-(4-methylphenoxy)ethyl]ethanesulfonamide
CID 47108527
N-[(4-phenylphenyl)methyl]ethanesulfonamide
CID 110781116
N-[(4-hexoxyphenyl)methyl]hexan-1-amine
CID 54807832
4-heptoxy-N-[(4-heptoxyphenyl)methyl]aniline
CID 54799653
N-[(4-butoxyphenyl)methyl]-4-hexoxyaniline
CID 54798833

Frequently Asked Questions

What is the IUPAC name of N-[(4-butoxyphenyl)methyl]ethanesulfonamide?
The IUPAC name of N-[(4-butoxyphenyl)methyl]ethanesulfonamide (CID 110781180) is N-[(4-butoxyphenyl)methyl]ethanesulfonamide.
What is the SMILES notation for N-[(4-butoxyphenyl)methyl]ethanesulfonamide?
The canonical SMILES for N-[(4-butoxyphenyl)methyl]ethanesulfonamide is CCCCOc1ccc(CNS(=O)(=O)CC)cc1.
What is the InChIKey of N-[(4-butoxyphenyl)methyl]ethanesulfonamide?
The InChIKey is OECNYMJTEGBEAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21NO3S/c1-3-5-10-17-13-8-6-12(7-9-13)11-14-18(15,16)4-2/h6-9,14H,3-5,10-11H2,1-2H3.
What are the key properties of N-[(4-butoxyphenyl)methyl]ethanesulfonamide?
N-[(4-butoxyphenyl)methyl]ethanesulfonamide has a molecular weight of 271.38 g/mol, XLogP of 2.30, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-butoxyphenyl)methyl]ethanesulfonamide is sourced from PubChem (CID 110781180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).