5-(azepan-1-ylsulfonyl)-N-[[1-(difluoromethyl)imidazol-2-yl]methyl]-2-methoxyaniline

C18H24F2N4O3S — CID 78842175

IUPAC5-(azepan-1-ylsulfonyl)-N-[[1-(difluoromethyl)imidazol-2-yl]methyl]-2-methoxyaniline
SMILESCOc1ccc(S(=O)(=O)N2CCCCCC2)cc1NCc1nccn1C(F)F
InChIInChI=1S/C18H24F2N4O3S/c1-27-16-7-6-14(28(25,26)23-9-4-2-3-5-10-23)12-15(16)22-13-17-21-8-11-24(17)18(19)20/h6-8,11-12,18,22H,2-5,9-10,13H2,1H3
InChIKeyUHHIASIOYJSICX-UHFFFAOYSA-N
MW414.48 g/mol
LogP3.46
Rot. Bonds7

About 5-(azepan-1-ylsulfonyl)-N-[[1-(difluoromethyl)imidazol-2-yl]methyl]-2-methoxyaniline

5-(azepan-1-ylsulfonyl)-N-[[1-(difluoromethyl)imidazol-2-yl]methyl]-2-methoxyaniline (PubChem CID 78842175) has the molecular formula C18H24F2N4O3S and a molecular weight of 414.48 g/mol. Its IUPAC name is 5-(azepan-1-ylsulfonyl)-N-[[1-(difluoromethyl)imidazol-2-yl]methyl]-2-methoxyaniline.

Molecular Properties

Compound Name5-(azepan-1-ylsulfonyl)-N-[[1-(difluoromethyl)imidazol-2-yl]methyl]-2-methoxyaniline
PubChem CID78842175
Molecular FormulaC18H24F2N4O3S
Molecular Weight414.48 g/mol
Exact Mass414.15
IUPAC Name5-(azepan-1-ylsulfonyl)-N-[[1-(difluoromethyl)imidazol-2-yl]methyl]-2-methoxyaniline
SMILESCOc1ccc(S(=O)(=O)N2CCCCCC2)cc1NCc1nccn1C(F)F
InChIInChI=1S/C18H24F2N4O3S/c1-27-16-7-6-14(28(25,26)23-9-4-2-3-5-10-23)12-15(16)22-13-17-21-8-11-24(17)18(19)20/h6-8,11-12,18,22H,2-5,9-10,13H2,1H3
InChIKeyUHHIASIOYJSICX-UHFFFAOYSA-N
XLogP3.46
TPSA76.46 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.48
LogP ≤ 53.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

7-[[5-(azepan-1-ylsulfonyl)-2-methoxyanilino]methyl]-3-methyl-[1,3]thiazolo[3,2-a]pyrimidin-5-one
CID 42918155
1-[5-(azepan-1-ylsulfonyl)-2-methoxyphenyl]-3-propan-2-ylthiourea
CID 8660097
1-(2-methoxy-5-piperidin-1-ylsulfonylphenyl)-3-propan-2-ylthiourea
CID 8659079
N-[5-(azepan-1-ylsulfonyl)-2-methoxyphenyl]pyridine-2-sulfonamide
CID 166348760
1-cyclohexyl-3-(2-methoxy-5-piperidin-1-ylsulfonylphenyl)thiourea
CID 4846327
2-[5-(azepan-1-ylsulfonyl)-2-methoxyanilino]-N-(2,2,2-trifluoroethyl)acetamide
CID 55364781
4-fluoro-N-(2-methoxy-5-pyrrolidin-1-ylsulfonylphenyl)benzenesulfonamide
CID 28565941
4-(difluoromethoxy)-3-methoxy-N-(2-methoxy-5-piperidin-1-ylsulfonylphenyl)benzamide
CID 26065662
5-(azepan-1-ylsulfonyl)-N-[(3-benzyl-1,2,4-oxadiazol-5-yl)methyl]-2-methoxyaniline
CID 60535316
N-[5-(azepan-1-ylsulfonyl)-2-methoxyphenyl]-4-ethylbenzenesulfonamide
CID 29099743
3,4,5-trimethoxy-N-(2-methoxy-5-pyrrolidin-1-ylsulfonylphenyl)benzamide
CID 99952849
N-[5-(azepan-1-ylsulfonyl)-2-methoxyphenyl]pyridine-3-sulfonamide
CID 166184500

Frequently Asked Questions

What is the IUPAC name of 5-(azepan-1-ylsulfonyl)-N-[[1-(difluoromethyl)imidazol-2-yl]methyl]-2-methoxyaniline?
The IUPAC name of 5-(azepan-1-ylsulfonyl)-N-[[1-(difluoromethyl)imidazol-2-yl]methyl]-2-methoxyaniline (CID 78842175) is 5-(azepan-1-ylsulfonyl)-N-[[1-(difluoromethyl)imidazol-2-yl]methyl]-2-methoxyaniline.
What is the SMILES notation for 5-(azepan-1-ylsulfonyl)-N-[[1-(difluoromethyl)imidazol-2-yl]methyl]-2-methoxyaniline?
The canonical SMILES for 5-(azepan-1-ylsulfonyl)-N-[[1-(difluoromethyl)imidazol-2-yl]methyl]-2-methoxyaniline is COc1ccc(S(=O)(=O)N2CCCCCC2)cc1NCc1nccn1C(F)F.
What is the InChIKey of 5-(azepan-1-ylsulfonyl)-N-[[1-(difluoromethyl)imidazol-2-yl]methyl]-2-methoxyaniline?
The InChIKey is UHHIASIOYJSICX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24F2N4O3S/c1-27-16-7-6-14(28(25,26)23-9-4-2-3-5-10-23)12-15(16)22-13-17-21-8-11-24(17)18(19)20/h6-8,11-12,18,22H,2-5,9-10,13H2,1H3.
What are the key properties of 5-(azepan-1-ylsulfonyl)-N-[[1-(difluoromethyl)imidazol-2-yl]methyl]-2-methoxyaniline?
5-(azepan-1-ylsulfonyl)-N-[[1-(difluoromethyl)imidazol-2-yl]methyl]-2-methoxyaniline has a molecular weight of 414.48 g/mol, XLogP of 3.46, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(azepan-1-ylsulfonyl)-N-[[1-(difluoromethyl)imidazol-2-yl]methyl]-2-methoxyaniline is sourced from PubChem (CID 78842175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).