N-[2-(5-chlorothiophen-2-yl)ethyl]-2-(difluoromethylsulfonyl)aniline

C13H12ClF2NO2S2 — CID 103656020

IUPACN-[2-(5-chlorothiophen-2-yl)ethyl]-2-(difluoromethylsulfonyl)aniline
SMILESO=S(=O)(c1ccccc1NCCc1ccc(Cl)s1)C(F)F
InChIInChI=1S/C13H12ClF2NO2S2/c14-12-6-5-9(20-12)7-8-17-10-3-1-2-4-11(10)21(18,19)13(15)16/h1-6,13,17H,7-8H2
InChIKeyQZCDQXDKHDINJH-UHFFFAOYSA-N
MW351.83 g/mol
LogP4.05
Rot. Bonds6

About N-[2-(5-chlorothiophen-2-yl)ethyl]-2-(difluoromethylsulfonyl)aniline

N-[2-(5-chlorothiophen-2-yl)ethyl]-2-(difluoromethylsulfonyl)aniline (PubChem CID 103656020) has the molecular formula C13H12ClF2NO2S2 and a molecular weight of 351.83 g/mol. Its IUPAC name is N-[2-(5-chlorothiophen-2-yl)ethyl]-2-(difluoromethylsulfonyl)aniline.

Molecular Properties

Compound NameN-[2-(5-chlorothiophen-2-yl)ethyl]-2-(difluoromethylsulfonyl)aniline
PubChem CID103656020
Molecular FormulaC13H12ClF2NO2S2
Molecular Weight351.83 g/mol
Exact Mass351.00
IUPAC NameN-[2-(5-chlorothiophen-2-yl)ethyl]-2-(difluoromethylsulfonyl)aniline
SMILESO=S(=O)(c1ccccc1NCCc1ccc(Cl)s1)C(F)F
InChIInChI=1S/C13H12ClF2NO2S2/c14-12-6-5-9(20-12)7-8-17-10-3-1-2-4-11(10)21(18,19)13(15)16/h1-6,13,17H,7-8H2
InChIKeyQZCDQXDKHDINJH-UHFFFAOYSA-N
XLogP4.05
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.83
LogP ≤ 54.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[2-(5-chlorothiophen-2-yl)ethyl]-2-ethylsulfonylaniline
CID 102846283
2-[2-(5-chlorothiophen-2-yl)ethylamino]-N-methylbenzenesulfonamide
CID 106048719
2-(difluoromethylsulfonyl)-N-(2-pyridin-4-ylethyl)aniline
CID 60904511
N-(3-chloropentyl)-2-(difluoromethylsulfonyl)aniline
CID 113497856
3-[2-(difluoromethylsulfonyl)anilino]propan-1-ol
CID 43455403
2-(difluoromethylsulfonyl)-N-(2-methylsulfonylethyl)aniline
CID 54934651
N'-[2-(difluoromethylsulfonyl)phenyl]hexane-1,6-diamine
CID 107844931
N-[2-(difluoromethylsulfonyl)phenyl]-N'-methyl-N'-propan-2-ylethane-1,2-diamine
CID 62641444
N-(1-chloro-2-methylpropan-2-yl)-2-(difluoromethylsulfonyl)aniline
CID 65027513
2-[2-(difluoromethylsulfonyl)anilino]-N-ethylethanesulfonamide
CID 106337997
N-[2-(5-chlorothiophen-2-yl)ethyl]-2,2-difluoroethanamine
CID 106046426
3-[2-(difluoromethylsulfonyl)anilino]-N,N-dimethylpropanamide
CID 60925281

Frequently Asked Questions

What is the IUPAC name of N-[2-(5-chlorothiophen-2-yl)ethyl]-2-(difluoromethylsulfonyl)aniline?
The IUPAC name of N-[2-(5-chlorothiophen-2-yl)ethyl]-2-(difluoromethylsulfonyl)aniline (CID 103656020) is N-[2-(5-chlorothiophen-2-yl)ethyl]-2-(difluoromethylsulfonyl)aniline.
What is the SMILES notation for N-[2-(5-chlorothiophen-2-yl)ethyl]-2-(difluoromethylsulfonyl)aniline?
The canonical SMILES for N-[2-(5-chlorothiophen-2-yl)ethyl]-2-(difluoromethylsulfonyl)aniline is O=S(=O)(c1ccccc1NCCc1ccc(Cl)s1)C(F)F.
What is the InChIKey of N-[2-(5-chlorothiophen-2-yl)ethyl]-2-(difluoromethylsulfonyl)aniline?
The InChIKey is QZCDQXDKHDINJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12ClF2NO2S2/c14-12-6-5-9(20-12)7-8-17-10-3-1-2-4-11(10)21(18,19)13(15)16/h1-6,13,17H,7-8H2.
What are the key properties of N-[2-(5-chlorothiophen-2-yl)ethyl]-2-(difluoromethylsulfonyl)aniline?
N-[2-(5-chlorothiophen-2-yl)ethyl]-2-(difluoromethylsulfonyl)aniline has a molecular weight of 351.83 g/mol, XLogP of 4.05, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(5-chlorothiophen-2-yl)ethyl]-2-(difluoromethylsulfonyl)aniline is sourced from PubChem (CID 103656020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).