N-[[4-(2-methylpropoxy)phenyl]methyl]ethanesulfonamide

C13H21NO3S — CID 47372852

IUPACN-[[4-(2-methylpropoxy)phenyl]methyl]ethanesulfonamide
SMILESCCS(=O)(=O)NCc1ccc(OCC(C)C)cc1
InChIInChI=1S/C13H21NO3S/c1-4-18(15,16)14-9-12-5-7-13(8-6-12)17-10-11(2)3/h5-8,11,14H,4,9-10H2,1-3H3
InChIKeyQHSJHCMIOGEZHE-UHFFFAOYSA-N
MW271.38 g/mol
LogP2.16
Rot. Bonds7

About N-[[4-(2-methylpropoxy)phenyl]methyl]ethanesulfonamide

N-[[4-(2-methylpropoxy)phenyl]methyl]ethanesulfonamide (PubChem CID 47372852) has the molecular formula C13H21NO3S and a molecular weight of 271.38 g/mol. Its IUPAC name is N-[[4-(2-methylpropoxy)phenyl]methyl]ethanesulfonamide.

Molecular Properties

Compound NameN-[[4-(2-methylpropoxy)phenyl]methyl]ethanesulfonamide
PubChem CID47372852
Molecular FormulaC13H21NO3S
Molecular Weight271.38 g/mol
Exact Mass271.12
IUPAC NameN-[[4-(2-methylpropoxy)phenyl]methyl]ethanesulfonamide
SMILESCCS(=O)(=O)NCc1ccc(OCC(C)C)cc1
InChIInChI=1S/C13H21NO3S/c1-4-18(15,16)14-9-12-5-7-13(8-6-12)17-10-11(2)3/h5-8,11,14H,4,9-10H2,1-3H3
InChIKeyQHSJHCMIOGEZHE-UHFFFAOYSA-N
XLogP2.16
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.38
LogP ≤ 52.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-[(4-butoxyphenyl)methyl]ethanesulfonamide
CID 110781180
N-[[4-(2-methoxyethoxy)phenyl]methyl]ethanesulfonamide
CID 47372245
N-benzyl-4-(2-methylpropoxy)benzenesulfonamide
CID 826388
1,3-bis[[4-(2-methylpropoxy)phenyl]methyl]urea;ethane
CID 143580549
2-cyano-N-[[4-(2-methylpropoxy)phenyl]methyl]benzenesulfonamide
CID 110781168
N-[[4-(2-methylpropoxy)phenyl]methyl]-1-phenylmethanamine
CID 39369134
N',N'-diethyl-N-[[4-(2-methylpropoxy)phenyl]methyl]ethane-1,2-diamine
CID 54803547
N-[(4-fluorophenyl)methyl]-1-[4-(2-methylpropoxy)phenyl]methanamine
CID 39389632
ethane-1,1-disulfonic acid;[4-(2-methylpropoxy)phenyl]methylurea
CID 174650306
1,1-diethyl-3-[[4-(2-methylpropoxy)phenyl]methyl]urea
CID 60547827
1-(2-methylpropoxy)-4-[4-(2-methylpropoxy)phenyl]sulfonylbenzene
CID 22131571
N-[[4-(oxolan-2-ylmethoxy)phenyl]methyl]ethanesulfonamide
CID 47070193

Frequently Asked Questions

What is the IUPAC name of N-[[4-(2-methylpropoxy)phenyl]methyl]ethanesulfonamide?
The IUPAC name of N-[[4-(2-methylpropoxy)phenyl]methyl]ethanesulfonamide (CID 47372852) is N-[[4-(2-methylpropoxy)phenyl]methyl]ethanesulfonamide.
What is the SMILES notation for N-[[4-(2-methylpropoxy)phenyl]methyl]ethanesulfonamide?
The canonical SMILES for N-[[4-(2-methylpropoxy)phenyl]methyl]ethanesulfonamide is CCS(=O)(=O)NCc1ccc(OCC(C)C)cc1.
What is the InChIKey of N-[[4-(2-methylpropoxy)phenyl]methyl]ethanesulfonamide?
The InChIKey is QHSJHCMIOGEZHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21NO3S/c1-4-18(15,16)14-9-12-5-7-13(8-6-12)17-10-11(2)3/h5-8,11,14H,4,9-10H2,1-3H3.
What are the key properties of N-[[4-(2-methylpropoxy)phenyl]methyl]ethanesulfonamide?
N-[[4-(2-methylpropoxy)phenyl]methyl]ethanesulfonamide has a molecular weight of 271.38 g/mol, XLogP of 2.16, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-(2-methylpropoxy)phenyl]methyl]ethanesulfonamide is sourced from PubChem (CID 47372852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).