N-[(4-butoxyphenyl)methyl]methanesulfonamide

C12H19NO3S — CID 22246920

IUPACN-[(4-butoxyphenyl)methyl]methanesulfonamide
SMILESCCCCOc1ccc(CNS(C)(=O)=O)cc1
InChIInChI=1S/C12H19NO3S/c1-3-4-9-16-12-7-5-11(6-8-12)10-13-17(2,14)15/h5-8,13H,3-4,9-10H2,1-2H3
InChIKeyWDMRBDSNIAPFQM-UHFFFAOYSA-N
MW257.35 g/mol
LogP1.91
Rot. Bonds7

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

N-[(4-butoxyphenyl)methyl]methanesulfonamide (PubChem CID 22246920) has the molecular formula C12H19NO3S and a molecular weight of 257.35 g/mol. Its IUPAC name is N-[(4-butoxyphenyl)methyl]methanesulfonamide.

Molecular Properties

Compound NameN-[(4-butoxyphenyl)methyl]methanesulfonamide
PubChem CID22246920
Molecular FormulaC12H19NO3S
Molecular Weight257.35 g/mol
Exact Mass257.11
IUPAC NameN-[(4-butoxyphenyl)methyl]methanesulfonamide
SMILESCCCCOc1ccc(CNS(C)(=O)=O)cc1
InChIInChI=1S/C12H19NO3S/c1-3-4-9-16-12-7-5-11(6-8-12)10-13-17(2,14)15/h5-8,13H,3-4,9-10H2,1-2H3
InChIKeyWDMRBDSNIAPFQM-UHFFFAOYSA-N
XLogP1.91
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.35
LogP ≤ 51.91
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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Related Compounds

N-[(4-butoxyphenyl)methyl]ethanesulfonamide
CID 110781180
N-[(4-butylphenyl)methyl]methanesulfonamide
CID 22246914
N-[[4-(2-methoxyethoxy)phenyl]methyl]ethanesulfonamide
CID 47372245
3-(4-butoxyphenyl)propyl methanesulfonate
CID 19688447
N-[(4-octoxyphenyl)methyl]hydroxylamine
CID 22368623
1,3-bis[(4-butoxyphenyl)methyl]thiourea
CID 3095518
N-[2-[[4-(3-methylbutoxy)phenyl]methylamino]ethyl]methanesulfonamide
CID 29270866
N-[(4-chlorophenyl)methyl]methanesulfonamide
CID 2800737
N-[(4-pentoxyphenyl)methyl]propan-2-amine
CID 29288376
N-[(4-butoxyphenyl)methyl]-4-hexoxyaniline
CID 54798833
N-[(4-hexoxyphenyl)methyl]hexan-1-amine
CID 54807832
4-heptoxy-N-[(4-heptoxyphenyl)methyl]aniline
CID 54799653

Frequently Asked Questions

What is the IUPAC name of N-[(4-butoxyphenyl)methyl]methanesulfonamide?
The IUPAC name of N-[(4-butoxyphenyl)methyl]methanesulfonamide (CID 22246920) is N-[(4-butoxyphenyl)methyl]methanesulfonamide.
What is the SMILES notation for N-[(4-butoxyphenyl)methyl]methanesulfonamide?
The canonical SMILES for N-[(4-butoxyphenyl)methyl]methanesulfonamide is CCCCOc1ccc(CNS(C)(=O)=O)cc1.
What is the InChIKey of N-[(4-butoxyphenyl)methyl]methanesulfonamide?
The InChIKey is WDMRBDSNIAPFQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19NO3S/c1-3-4-9-16-12-7-5-11(6-8-12)10-13-17(2,14)15/h5-8,13H,3-4,9-10H2,1-2H3.
What are the key properties of N-[(4-butoxyphenyl)methyl]methanesulfonamide?
N-[(4-butoxyphenyl)methyl]methanesulfonamide has a molecular weight of 257.35 g/mol, XLogP of 1.91, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-butoxyphenyl)methyl]methanesulfonamide is sourced from PubChem (CID 22246920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).