3-[2-(benzenesulfonyl)ethyl]-1-[[1-(difluoromethyl)imidazol-2-yl]methyl]-1-methylurea

C15H18F2N4O3S — CID 87038968

IUPAC3-[2-(benzenesulfonyl)ethyl]-1-[[1-(difluoromethyl)imidazol-2-yl]methyl]-1-methylurea
SMILESCN(Cc1nccn1C(F)F)C(=O)NCCS(=O)(=O)c1ccccc1
InChIInChI=1S/C15H18F2N4O3S/c1-20(11-13-18-7-9-21(13)14(16)17)15(22)19-8-10-25(23,24)12-5-3-2-4-6-12/h2-7,9,14H,8,10-11H2,1H3,(H,19,22)
InChIKeyCCMWKGWCQZIFAT-UHFFFAOYSA-N
MW372.40 g/mol
LogP1.89
Rot. Bonds7

About 3-[2-(benzenesulfonyl)ethyl]-1-[[1-(difluoromethyl)imidazol-2-yl]methyl]-1-methylurea

3-[2-(benzenesulfonyl)ethyl]-1-[[1-(difluoromethyl)imidazol-2-yl]methyl]-1-methylurea (PubChem CID 87038968) has the molecular formula C15H18F2N4O3S and a molecular weight of 372.40 g/mol. Its IUPAC name is 3-[2-(benzenesulfonyl)ethyl]-1-[[1-(difluoromethyl)imidazol-2-yl]methyl]-1-methylurea.

Molecular Properties

Compound Name3-[2-(benzenesulfonyl)ethyl]-1-[[1-(difluoromethyl)imidazol-2-yl]methyl]-1-methylurea
PubChem CID87038968
Molecular FormulaC15H18F2N4O3S
Molecular Weight372.40 g/mol
Exact Mass372.11
IUPAC Name3-[2-(benzenesulfonyl)ethyl]-1-[[1-(difluoromethyl)imidazol-2-yl]methyl]-1-methylurea
SMILESCN(Cc1nccn1C(F)F)C(=O)NCCS(=O)(=O)c1ccccc1
InChIInChI=1S/C15H18F2N4O3S/c1-20(11-13-18-7-9-21(13)14(16)17)15(22)19-8-10-25(23,24)12-5-3-2-4-6-12/h2-7,9,14H,8,10-11H2,1H3,(H,19,22)
InChIKeyCCMWKGWCQZIFAT-UHFFFAOYSA-N
XLogP1.89
TPSA84.30 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.40
LogP ≤ 51.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-[[1-(difluoromethyl)imidazol-2-yl]methyl]-1-methyl-3-(3-phenothiazin-10-ylpropyl)urea
CID 78891238
1-[[1-(difluoromethyl)imidazol-2-yl]methyl]-1-methyl-3-(1-phenylethyl)urea
CID 86998907
N-[[1-(difluoromethyl)imidazol-2-yl]methyl]-N-methylnaphthalene-2-carboxamide
CID 38342160
1-[[1-(difluoromethyl)imidazol-2-yl]methyl]-3-[(3,4-dimethoxyphenyl)methyl]-1-methylurea
CID 38216175
4-(cyclopropylsulfamoyl)-N-[[1-(difluoromethyl)imidazol-2-yl]methyl]-N-methylbenzamide
CID 38343741
1-[[1-(difluoromethyl)imidazol-2-yl]methyl]-3-[(1S)-3,3-dimethyl-1,2-dihydroinden-1-yl]-1-methylurea
CID 129392780
3-amino-N-[[1-(difluoromethyl)imidazol-2-yl]methyl]-N-methylpyrazine-2-carboxamide
CID 38343857
N-[3-[[[[1-(difluoromethyl)imidazol-2-yl]methyl-methylcarbamoyl]amino]methyl]phenyl]-2-methylbutanamide
CID 87008104
1-[[1-(difluoromethyl)imidazol-2-yl]methyl]-1-methyl-3-[3-(oxolan-2-ylmethoxy)propyl]urea
CID 78887315
N-[2-(benzenesulfonyl)ethyl]-2-methylpropanamide
CID 21034169
5-amino-N-[[1-(difluoromethyl)imidazol-2-yl]methyl]-N,2-dimethylbenzamide
CID 120643126
1-[[1-(difluoromethyl)imidazol-2-yl]methyl]-1-methyl-3-[1-[4-(trifluoromethyl)phenyl]ethyl]urea
CID 87003618

Frequently Asked Questions

What is the IUPAC name of 3-[2-(benzenesulfonyl)ethyl]-1-[[1-(difluoromethyl)imidazol-2-yl]methyl]-1-methylurea?
The IUPAC name of 3-[2-(benzenesulfonyl)ethyl]-1-[[1-(difluoromethyl)imidazol-2-yl]methyl]-1-methylurea (CID 87038968) is 3-[2-(benzenesulfonyl)ethyl]-1-[[1-(difluoromethyl)imidazol-2-yl]methyl]-1-methylurea.
What is the SMILES notation for 3-[2-(benzenesulfonyl)ethyl]-1-[[1-(difluoromethyl)imidazol-2-yl]methyl]-1-methylurea?
The canonical SMILES for 3-[2-(benzenesulfonyl)ethyl]-1-[[1-(difluoromethyl)imidazol-2-yl]methyl]-1-methylurea is CN(Cc1nccn1C(F)F)C(=O)NCCS(=O)(=O)c1ccccc1.
What is the InChIKey of 3-[2-(benzenesulfonyl)ethyl]-1-[[1-(difluoromethyl)imidazol-2-yl]methyl]-1-methylurea?
The InChIKey is CCMWKGWCQZIFAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18F2N4O3S/c1-20(11-13-18-7-9-21(13)14(16)17)15(22)19-8-10-25(23,24)12-5-3-2-4-6-12/h2-7,9,14H,8,10-11H2,1H3,(H,19,22).
What are the key properties of 3-[2-(benzenesulfonyl)ethyl]-1-[[1-(difluoromethyl)imidazol-2-yl]methyl]-1-methylurea?
3-[2-(benzenesulfonyl)ethyl]-1-[[1-(difluoromethyl)imidazol-2-yl]methyl]-1-methylurea has a molecular weight of 372.40 g/mol, XLogP of 1.89, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(benzenesulfonyl)ethyl]-1-[[1-(difluoromethyl)imidazol-2-yl]methyl]-1-methylurea is sourced from PubChem (CID 87038968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).