4-chloro-N-(4,5-dihydro-1H-imidazol-2-ylmethyl)-2-methylsulfonylaniline

C11H14ClN3O2S — CID 10916464

IUPAC4-chloro-N-(4,5-dihydro-1H-imidazol-2-ylmethyl)-2-methylsulfonylaniline
SMILESCS(=O)(=O)c1cc(Cl)ccc1NCC1=NCCN1
InChIInChI=1S/C11H14ClN3O2S/c1-18(16,17)10-6-8(12)2-3-9(10)15-7-11-13-4-5-14-11/h2-3,6,15H,4-5,7H2,1H3,(H,13,14)
InChIKeyRNPCNKHTEISXAL-UHFFFAOYSA-N
MW287.77 g/mol
LogP1.16
Rot. Bonds4

About 4-chloro-N-(4,5-dihydro-1H-imidazol-2-ylmethyl)-2-methylsulfonylaniline

4-chloro-N-(4,5-dihydro-1H-imidazol-2-ylmethyl)-2-methylsulfonylaniline (PubChem CID 10916464) has the molecular formula C11H14ClN3O2S and a molecular weight of 287.77 g/mol. Its IUPAC name is 4-chloro-N-(4,5-dihydro-1H-imidazol-2-ylmethyl)-2-methylsulfonylaniline.

Molecular Properties

Compound Name4-chloro-N-(4,5-dihydro-1H-imidazol-2-ylmethyl)-2-methylsulfonylaniline
PubChem CID10916464
Molecular FormulaC11H14ClN3O2S
Molecular Weight287.77 g/mol
Exact Mass287.05
IUPAC Name4-chloro-N-(4,5-dihydro-1H-imidazol-2-ylmethyl)-2-methylsulfonylaniline
SMILESCS(=O)(=O)c1cc(Cl)ccc1NCC1=NCCN1
InChIInChI=1S/C11H14ClN3O2S/c1-18(16,17)10-6-8(12)2-3-9(10)15-7-11-13-4-5-14-11/h2-3,6,15H,4-5,7H2,1H3,(H,13,14)
InChIKeyRNPCNKHTEISXAL-UHFFFAOYSA-N
XLogP1.16
TPSA70.56 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.77
LogP ≤ 51.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

Diazoxide
CID 3019
5-chloro-N-(4,5-dihydro-1H-imidazol-2-ylmethyl)-2-methylsulfanylaniline
CID 11109088
1H-Imidazole-2-methanamine, 4,5-dihydro-N-(2-(methylsulfonyl)phenyl)-
CID 9816461
5-chloro-N-(4,5-dihydro-1H-imidazol-2-ylmethyl)-2-methylsulfonylaniline
CID 9947861
N-(4,5-dihydro-1H-imidazol-2-ylmethyl)-5-fluoro-2-methylsulfonylaniline
CID 10199335
N-(4,5-dihydro-1H-imidazol-2-ylmethyl)-2-ethylsulfonylaniline
CID 10221004
N-(4,5-dihydro-1H-imidazol-2-ylmethyl)-2-fluoro-6-methylsulfonylaniline
CID 11058166
N-(4,5-dihydro-1H-imidazol-2-ylmethyl)-4-fluoro-2-methylsulfonylaniline
CID 11079593
N-(4,5-dihydro-1H-imidazol-2-ylmethyl)-3-fluoro-2-methylsulfonylaniline
CID 11090351
N-(4,5-dihydro-1H-imidazol-2-ylmethyl)-2-propan-2-ylsulfonylaniline
CID 11811395
N-(4,5-dihydro-1H-imidazol-2-ylmethyl)-2-propylsulfonylaniline;hydrochloride
CID 22493245
n-(4,5-Dihydro-1h-imidazol-2-ylmethyl)-2-(methylsulfinyl)aniline hydrochloride salt
CID 45260703

Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-(4,5-dihydro-1H-imidazol-2-ylmethyl)-2-methylsulfonylaniline?
The IUPAC name of 4-chloro-N-(4,5-dihydro-1H-imidazol-2-ylmethyl)-2-methylsulfonylaniline (CID 10916464) is 4-chloro-N-(4,5-dihydro-1H-imidazol-2-ylmethyl)-2-methylsulfonylaniline.
What is the SMILES notation for 4-chloro-N-(4,5-dihydro-1H-imidazol-2-ylmethyl)-2-methylsulfonylaniline?
The canonical SMILES for 4-chloro-N-(4,5-dihydro-1H-imidazol-2-ylmethyl)-2-methylsulfonylaniline is CS(=O)(=O)c1cc(Cl)ccc1NCC1=NCCN1.
What is the InChIKey of 4-chloro-N-(4,5-dihydro-1H-imidazol-2-ylmethyl)-2-methylsulfonylaniline?
The InChIKey is RNPCNKHTEISXAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14ClN3O2S/c1-18(16,17)10-6-8(12)2-3-9(10)15-7-11-13-4-5-14-11/h2-3,6,15H,4-5,7H2,1H3,(H,13,14).
What are the key properties of 4-chloro-N-(4,5-dihydro-1H-imidazol-2-ylmethyl)-2-methylsulfonylaniline?
4-chloro-N-(4,5-dihydro-1H-imidazol-2-ylmethyl)-2-methylsulfonylaniline has a molecular weight of 287.77 g/mol, XLogP of 1.16, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-(4,5-dihydro-1H-imidazol-2-ylmethyl)-2-methylsulfonylaniline is sourced from PubChem (CID 10916464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).