2-(4-butylanilino)ethanesulfonyl fluoride;hydrochloride

C12H19ClFNO2S — CID 88507571

IUPAC2-(4-butylanilino)ethanesulfonyl fluoride;hydrochloride
SMILESCCCCc1ccc(NCCS(=O)(=O)F)cc1.Cl
InChIInChI=1S/C12H18FNO2S.ClH/c1-2-3-4-11-5-7-12(8-6-11)14-9-10-17(13,15)16;/h5-8,14H,2-4,9-10H2,1H3;1H
InChIKeyPYJVWWLAQWWJQM-UHFFFAOYSA-N
MW295.81 g/mol
LogP3.16
Rot. Bonds7

About 2-(4-butylanilino)ethanesulfonyl fluoride;hydrochloride

2-(4-butylanilino)ethanesulfonyl fluoride;hydrochloride (PubChem CID 88507571) has the molecular formula C12H19ClFNO2S and a molecular weight of 295.81 g/mol. Its IUPAC name is 2-(4-butylanilino)ethanesulfonyl fluoride;hydrochloride.

Molecular Properties

Compound Name2-(4-butylanilino)ethanesulfonyl fluoride;hydrochloride
PubChem CID88507571
Molecular FormulaC12H19ClFNO2S
Molecular Weight295.81 g/mol
Exact Mass295.08
IUPAC Name2-(4-butylanilino)ethanesulfonyl fluoride;hydrochloride
SMILESCCCCc1ccc(NCCS(=O)(=O)F)cc1.Cl
InChIInChI=1S/C12H18FNO2S.ClH/c1-2-3-4-11-5-7-12(8-6-11)14-9-10-17(13,15)16;/h5-8,14H,2-4,9-10H2,1H3;1H
InChIKeyPYJVWWLAQWWJQM-UHFFFAOYSA-N
XLogP3.16
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.81
LogP ≤ 53.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-butyl-N-(2-propylsulfonylethyl)aniline
CID 106723202
2-(4-ethylanilino)ethanesulfonyl fluoride;hydrochloride
CID 88507578
N-[4-(4-butylanilino)butyl]-2-methylpropane-2-sulfonamide
CID 70938800
2-(4-butylanilino)ethenesulfonyl fluoride;hydrochloride
CID 86745780
N-(2-butoxyethyl)-4-butylaniline
CID 63489745
5-(4-butylanilino)pentan-1-ol
CID 62228069
N-[4-(butylamino)phenyl]-3-phenylpropane-1-sulfonamide
CID 112980309
N-(3,3-dimethylbutyl)-4-pentylaniline
CID 63421581
4-pentyl-N-(2-phenylethyl)aniline
CID 29284918
N-butyl-4-propylsulfonylaniline
CID 43453437
4-butyl-N-(3-methoxy-3-methylbutyl)aniline
CID 103033140
2-amino-N-(4-butylphenyl)ethanesulfonamide
CID 43378477

Frequently Asked Questions

What is the IUPAC name of 2-(4-butylanilino)ethanesulfonyl fluoride;hydrochloride?
The IUPAC name of 2-(4-butylanilino)ethanesulfonyl fluoride;hydrochloride (CID 88507571) is 2-(4-butylanilino)ethanesulfonyl fluoride;hydrochloride.
What is the SMILES notation for 2-(4-butylanilino)ethanesulfonyl fluoride;hydrochloride?
The canonical SMILES for 2-(4-butylanilino)ethanesulfonyl fluoride;hydrochloride is CCCCc1ccc(NCCS(=O)(=O)F)cc1.Cl.
What is the InChIKey of 2-(4-butylanilino)ethanesulfonyl fluoride;hydrochloride?
The InChIKey is PYJVWWLAQWWJQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18FNO2S.ClH/c1-2-3-4-11-5-7-12(8-6-11)14-9-10-17(13,15)16;/h5-8,14H,2-4,9-10H2,1H3;1H.
What are the key properties of 2-(4-butylanilino)ethanesulfonyl fluoride;hydrochloride?
2-(4-butylanilino)ethanesulfonyl fluoride;hydrochloride has a molecular weight of 295.81 g/mol, XLogP of 3.16, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-butylanilino)ethanesulfonyl fluoride;hydrochloride is sourced from PubChem (CID 88507571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).