2-ethylsulfanyl-1-[(2-methylsulfonylanilino)methyl]cyclobutan-1-ol

C14H21NO3S2 — CID 133358014

IUPAC2-ethylsulfanyl-1-[(2-methylsulfonylanilino)methyl]cyclobutan-1-ol
SMILESCCSC1CCC1(O)CNc1ccccc1S(C)(=O)=O
InChIInChI=1S/C14H21NO3S2/c1-3-19-13-8-9-14(13,16)10-15-11-6-4-5-7-12(11)20(2,17)18/h4-7,13,15-16H,3,8-10H2,1-2H3
InChIKeyIXGFCXKVXFYFKA-UHFFFAOYSA-N
MW315.46 g/mol
LogP2.15
Rot. Bonds6

About 2-ethylsulfanyl-1-[(2-methylsulfonylanilino)methyl]cyclobutan-1-ol

2-ethylsulfanyl-1-[(2-methylsulfonylanilino)methyl]cyclobutan-1-ol (PubChem CID 133358014) has the molecular formula C14H21NO3S2 and a molecular weight of 315.46 g/mol. Its IUPAC name is 2-ethylsulfanyl-1-[(2-methylsulfonylanilino)methyl]cyclobutan-1-ol.

Molecular Properties

Compound Name2-ethylsulfanyl-1-[(2-methylsulfonylanilino)methyl]cyclobutan-1-ol
PubChem CID133358014
Molecular FormulaC14H21NO3S2
Molecular Weight315.46 g/mol
Exact Mass315.10
IUPAC Name2-ethylsulfanyl-1-[(2-methylsulfonylanilino)methyl]cyclobutan-1-ol
SMILESCCSC1CCC1(O)CNc1ccccc1S(C)(=O)=O
InChIInChI=1S/C14H21NO3S2/c1-3-19-13-8-9-14(13,16)10-15-11-6-4-5-7-12(11)20(2,17)18/h4-7,13,15-16H,3,8-10H2,1-2H3
InChIKeyIXGFCXKVXFYFKA-UHFFFAOYSA-N
XLogP2.15
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.46
LogP ≤ 52.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-[(1-ethylcyclobutyl)methyl]-2-methylsulfonylaniline
CID 103741798
3-[(2-methylsulfonylanilino)methyl]oxolan-3-ol
CID 113337725
N-[(1-methylcyclohexyl)methyl]-2-methylsulfonylaniline
CID 103753761
2-(2-methylsulfonylanilino)acetaldehyde
CID 21244567
N-(3-ethylsulfanylpropyl)-2-methylsulfonylaniline
CID 116503779
2-methylsulfonyl-N-(pyrrolidin-3-ylmethyl)aniline
CID 80563795
2-[1-(2-methylsulfonylanilino)cyclobutyl]acetic acid
CID 79845618
N-ethyl-2-[(1-hydroxycyclopentyl)methylamino]benzenesulfonamide
CID 65110425
trans-(1R,2S)-2-ethylsulfanyl-1-[[(2-pyrazol-1-ylphenyl)methylamino]methyl]cyclobutan-1-ol
CID 97022387
2-cyclopropyl-2-(2-methylsulfonylanilino)propanoic acid
CID 64668866
3-ethyl-N-[[(1S,2R)-2-ethylsulfanyl-1-hydroxycyclobutyl]methyl]pyridine-4-carboxamide
CID 97336639
3-ethyl-N-[[(1S,2S)-2-ethylsulfanyl-1-hydroxycyclobutyl]methyl]pyridine-4-carboxamide
CID 97336637

Frequently Asked Questions

What is the IUPAC name of 2-ethylsulfanyl-1-[(2-methylsulfonylanilino)methyl]cyclobutan-1-ol?
The IUPAC name of 2-ethylsulfanyl-1-[(2-methylsulfonylanilino)methyl]cyclobutan-1-ol (CID 133358014) is 2-ethylsulfanyl-1-[(2-methylsulfonylanilino)methyl]cyclobutan-1-ol.
What is the SMILES notation for 2-ethylsulfanyl-1-[(2-methylsulfonylanilino)methyl]cyclobutan-1-ol?
The canonical SMILES for 2-ethylsulfanyl-1-[(2-methylsulfonylanilino)methyl]cyclobutan-1-ol is CCSC1CCC1(O)CNc1ccccc1S(C)(=O)=O.
What is the InChIKey of 2-ethylsulfanyl-1-[(2-methylsulfonylanilino)methyl]cyclobutan-1-ol?
The InChIKey is IXGFCXKVXFYFKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21NO3S2/c1-3-19-13-8-9-14(13,16)10-15-11-6-4-5-7-12(11)20(2,17)18/h4-7,13,15-16H,3,8-10H2,1-2H3.
What are the key properties of 2-ethylsulfanyl-1-[(2-methylsulfonylanilino)methyl]cyclobutan-1-ol?
2-ethylsulfanyl-1-[(2-methylsulfonylanilino)methyl]cyclobutan-1-ol has a molecular weight of 315.46 g/mol, XLogP of 2.15, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethylsulfanyl-1-[(2-methylsulfonylanilino)methyl]cyclobutan-1-ol is sourced from PubChem (CID 133358014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).