N-[(5-chloro-1,3-thiazol-2-yl)methyl]-2-ethylsulfonylaniline

C12H13ClN2O2S2 — CID 107123989

IUPACN-[(5-chloro-1,3-thiazol-2-yl)methyl]-2-ethylsulfonylaniline
SMILESCCS(=O)(=O)c1ccccc1NCc1ncc(Cl)s1
InChIInChI=1S/C12H13ClN2O2S2/c1-2-19(16,17)10-6-4-3-5-9(10)14-8-12-15-7-11(13)18-12/h3-7,14H,2,8H2,1H3
InChIKeyLPMNEJIGNWJKBX-UHFFFAOYSA-N
MW316.84 g/mol
LogP3.20
Rot. Bonds5

About N-[(5-chloro-1,3-thiazol-2-yl)methyl]-2-ethylsulfonylaniline

N-[(5-chloro-1,3-thiazol-2-yl)methyl]-2-ethylsulfonylaniline (PubChem CID 107123989) has the molecular formula C12H13ClN2O2S2 and a molecular weight of 316.84 g/mol. Its IUPAC name is N-[(5-chloro-1,3-thiazol-2-yl)methyl]-2-ethylsulfonylaniline.

Molecular Properties

Compound NameN-[(5-chloro-1,3-thiazol-2-yl)methyl]-2-ethylsulfonylaniline
PubChem CID107123989
Molecular FormulaC12H13ClN2O2S2
Molecular Weight316.84 g/mol
Exact Mass316.01
IUPAC NameN-[(5-chloro-1,3-thiazol-2-yl)methyl]-2-ethylsulfonylaniline
SMILESCCS(=O)(=O)c1ccccc1NCc1ncc(Cl)s1
InChIInChI=1S/C12H13ClN2O2S2/c1-2-19(16,17)10-6-4-3-5-9(10)14-8-12-15-7-11(13)18-12/h3-7,14H,2,8H2,1H3
InChIKeyLPMNEJIGNWJKBX-UHFFFAOYSA-N
XLogP3.20
TPSA59.06 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.84
LogP ≤ 53.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-[2-[(5-chloro-1,3-thiazol-2-yl)methylamino]phenyl]-N-methylacetamide
CID 104879443
N-[(5-chloro-1,3-thiazol-2-yl)methyl]-2-phenylaniline
CID 104921590
2-[(5-chloro-1,3-thiazol-2-yl)methylamino]benzonitrile
CID 107123890
N-[(2,6-dichlorophenyl)methyl]-2-ethylsulfonylaniline
CID 43738191
2-ethylsulfonyl-N-[(5-methylpyrazin-2-yl)methyl]aniline
CID 62846839
N-[4-chloro-3-[(5-chloro-1,3-thiazol-2-yl)methylamino]phenyl]methanesulfonamide
CID 107123951
N-[(5-chloro-1,3-thiazol-2-yl)methyl]-1-(2-ethylphenyl)methanamine
CID 104879207
N-[2-(5-chlorothiophen-2-yl)ethyl]-2-ethylsulfonylaniline
CID 102846283
N-[(5-chloro-1,3-thiazol-2-yl)methyl]quinolin-8-amine
CID 104878700
3-[2-[(5-chloro-1,3-thiazol-2-yl)methylamino]phenoxy]propanamide
CID 104879474
N-[(5-chloro-1,3-thiazol-2-yl)methyl]-2-(2,2,2-trifluoroethoxy)aniline
CID 104879408
N-[(5-chloro-1,3-thiazol-2-yl)methyl]pyrimidin-2-amine
CID 130736430

Frequently Asked Questions

What is the IUPAC name of N-[(5-chloro-1,3-thiazol-2-yl)methyl]-2-ethylsulfonylaniline?
The IUPAC name of N-[(5-chloro-1,3-thiazol-2-yl)methyl]-2-ethylsulfonylaniline (CID 107123989) is N-[(5-chloro-1,3-thiazol-2-yl)methyl]-2-ethylsulfonylaniline.
What is the SMILES notation for N-[(5-chloro-1,3-thiazol-2-yl)methyl]-2-ethylsulfonylaniline?
The canonical SMILES for N-[(5-chloro-1,3-thiazol-2-yl)methyl]-2-ethylsulfonylaniline is CCS(=O)(=O)c1ccccc1NCc1ncc(Cl)s1.
What is the InChIKey of N-[(5-chloro-1,3-thiazol-2-yl)methyl]-2-ethylsulfonylaniline?
The InChIKey is LPMNEJIGNWJKBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13ClN2O2S2/c1-2-19(16,17)10-6-4-3-5-9(10)14-8-12-15-7-11(13)18-12/h3-7,14H,2,8H2,1H3.
What are the key properties of N-[(5-chloro-1,3-thiazol-2-yl)methyl]-2-ethylsulfonylaniline?
N-[(5-chloro-1,3-thiazol-2-yl)methyl]-2-ethylsulfonylaniline has a molecular weight of 316.84 g/mol, XLogP of 3.20, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5-chloro-1,3-thiazol-2-yl)methyl]-2-ethylsulfonylaniline is sourced from PubChem (CID 107123989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).