4-methoxy-N-[[1-[[4-(2-methylsulfanylethyl)phenyl]methyl]cyclobutyl]methyl]benzenesulfonamide

C22H29NO3S2 — CID 11976658

IUPAC4-methoxy-N-[[1-[[4-(2-methylsulfanylethyl)phenyl]methyl]cyclobutyl]methyl]benzenesulfonamide
SMILESCOc1ccc(S(=O)(=O)NCC2(Cc3ccc(CCSC)cc3)CCC2)cc1
InChIInChI=1S/C22H29NO3S2/c1-26-20-8-10-21(11-9-20)28(24,25)23-17-22(13-3-14-22)16-19-6-4-18(5-7-19)12-15-27-2/h4-11,23H,3,12-17H2,1-2H3
InChIKeyNIURIKCWWMRTGS-UHFFFAOYSA-N
MW419.61 g/mol
LogP4.29
Rot. Bonds10

About 4-methoxy-N-[[1-[[4-(2-methylsulfanylethyl)phenyl]methyl]cyclobutyl]methyl]benzenesulfonamide

4-methoxy-N-[[1-[[4-(2-methylsulfanylethyl)phenyl]methyl]cyclobutyl]methyl]benzenesulfonamide (PubChem CID 11976658) has the molecular formula C22H29NO3S2 and a molecular weight of 419.61 g/mol. Its IUPAC name is 4-methoxy-N-[[1-[[4-(2-methylsulfanylethyl)phenyl]methyl]cyclobutyl]methyl]benzenesulfonamide.

Molecular Properties

Compound Name4-methoxy-N-[[1-[[4-(2-methylsulfanylethyl)phenyl]methyl]cyclobutyl]methyl]benzenesulfonamide
PubChem CID11976658
Molecular FormulaC22H29NO3S2
Molecular Weight419.61 g/mol
Exact Mass419.16
IUPAC Name4-methoxy-N-[[1-[[4-(2-methylsulfanylethyl)phenyl]methyl]cyclobutyl]methyl]benzenesulfonamide
SMILESCOc1ccc(S(=O)(=O)NCC2(Cc3ccc(CCSC)cc3)CCC2)cc1
InChIInChI=1S/C22H29NO3S2/c1-26-20-8-10-21(11-9-20)28(24,25)23-17-22(13-3-14-22)16-19-6-4-18(5-7-19)12-15-27-2/h4-11,23H,3,12-17H2,1-2H3
InChIKeyNIURIKCWWMRTGS-UHFFFAOYSA-N
XLogP4.29
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.61
LogP ≤ 54.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 4-methoxy-N-[[1-[[4-(2-methylsulfanylethyl)phenyl]methyl]cyclobutyl]methyl]benzenesulfonamide with MolForge

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Related Compounds

N-[[1-(bromomethyl)cyclohexyl]methyl]-4-methoxybenzenesulfonamide
CID 103969990
2,4-dichloro-N-[[1-[[4-(2-methylsulfanylethyl)phenyl]methyl]cyclobutyl]methyl]benzenesulfonamide
CID 11976656
N-[[1-(hydroxymethyl)cyclohexyl]methyl]-4-methoxybenzenesulfonamide
CID 110292626
2-[4-[[1-[[[4-(trifluoromethoxy)phenyl]sulfonylamino]methyl]cyclopentyl]methyl]phenyl]acetic acid
CID 18999492
N-[(1-methoxycyclobutyl)methyl]-4-[2-(methylamino)ethyl]benzenesulfonamide
CID 106091027
4-[2-(methylamino)ethyl]-N-[(1-methylsulfanylcyclobutyl)methyl]benzenesulfonamide
CID 106090703
4-ethylsulfonyl-N-[2-(4-methoxyphenyl)ethyl]benzenesulfonamide
CID 55915922
acetic acid;4-chloro-N-[[1-[(4-ethylphenyl)methyl]cyclopentyl]methyl]benzenesulfonamide
CID 162054654
1-[[(4-methoxyphenyl)sulfonylamino]methyl]cyclopropane-1-carboxylic acid
CID 113312097
4-(2-bromoethyl)-N-[2-(4-methoxyphenyl)ethyl]benzenesulfonamide
CID 110316621
4-(2-chloroethyl)-N-[(1-methylcyclobutyl)methyl]benzenesulfonamide
CID 103737625
N-(2-methylsulfanylethyl)-4-[2-(propylamino)ethyl]benzenesulfonamide
CID 106063705

Frequently Asked Questions

What is the IUPAC name of 4-methoxy-N-[[1-[[4-(2-methylsulfanylethyl)phenyl]methyl]cyclobutyl]methyl]benzenesulfonamide?
The IUPAC name of 4-methoxy-N-[[1-[[4-(2-methylsulfanylethyl)phenyl]methyl]cyclobutyl]methyl]benzenesulfonamide (CID 11976658) is 4-methoxy-N-[[1-[[4-(2-methylsulfanylethyl)phenyl]methyl]cyclobutyl]methyl]benzenesulfonamide.
What is the SMILES notation for 4-methoxy-N-[[1-[[4-(2-methylsulfanylethyl)phenyl]methyl]cyclobutyl]methyl]benzenesulfonamide?
The canonical SMILES for 4-methoxy-N-[[1-[[4-(2-methylsulfanylethyl)phenyl]methyl]cyclobutyl]methyl]benzenesulfonamide is COc1ccc(S(=O)(=O)NCC2(Cc3ccc(CCSC)cc3)CCC2)cc1.
What is the InChIKey of 4-methoxy-N-[[1-[[4-(2-methylsulfanylethyl)phenyl]methyl]cyclobutyl]methyl]benzenesulfonamide?
The InChIKey is NIURIKCWWMRTGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29NO3S2/c1-26-20-8-10-21(11-9-20)28(24,25)23-17-22(13-3-14-22)16-19-6-4-18(5-7-19)12-15-27-2/h4-11,23H,3,12-17H2,1-2H3.
What are the key properties of 4-methoxy-N-[[1-[[4-(2-methylsulfanylethyl)phenyl]methyl]cyclobutyl]methyl]benzenesulfonamide?
4-methoxy-N-[[1-[[4-(2-methylsulfanylethyl)phenyl]methyl]cyclobutyl]methyl]benzenesulfonamide has a molecular weight of 419.61 g/mol, XLogP of 4.29, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methoxy-N-[[1-[[4-(2-methylsulfanylethyl)phenyl]methyl]cyclobutyl]methyl]benzenesulfonamide is sourced from PubChem (CID 11976658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).