5-(azepan-1-ylsulfonyl)-2-methyl-N-[[2-(2-methylimidazol-1-yl)phenyl]methyl]benzamide

C25H30N4O3S — CID 30385578

IUPAC5-(azepan-1-ylsulfonyl)-2-methyl-N-[[2-(2-methylimidazol-1-yl)phenyl]methyl]benzamide
SMILESCc1ccc(S(=O)(=O)N2CCCCCC2)cc1C(=O)NCc1ccccc1-n1ccnc1C
InChIInChI=1S/C25H30N4O3S/c1-19-11-12-22(33(31,32)28-14-7-3-4-8-15-28)17-23(19)25(30)27-18-21-9-5-6-10-24(21)29-16-13-26-20(29)2/h5-6,9-13,16-17H,3-4,7-8,14-15,18H2,1-2H3,(H,27,30)
InChIKeyACFJJLZOBFVMFX-UHFFFAOYSA-N
MW466.61 g/mol
LogP3.98
Rot. Bonds6

About 5-(azepan-1-ylsulfonyl)-2-methyl-N-[[2-(2-methylimidazol-1-yl)phenyl]methyl]benzamide

5-(azepan-1-ylsulfonyl)-2-methyl-N-[[2-(2-methylimidazol-1-yl)phenyl]methyl]benzamide (PubChem CID 30385578) has the molecular formula C25H30N4O3S and a molecular weight of 466.61 g/mol. Its IUPAC name is 5-(azepan-1-ylsulfonyl)-2-methyl-N-[[2-(2-methylimidazol-1-yl)phenyl]methyl]benzamide.

Molecular Properties

Compound Name5-(azepan-1-ylsulfonyl)-2-methyl-N-[[2-(2-methylimidazol-1-yl)phenyl]methyl]benzamide
PubChem CID30385578
Molecular FormulaC25H30N4O3S
Molecular Weight466.61 g/mol
Exact Mass466.20
IUPAC Name5-(azepan-1-ylsulfonyl)-2-methyl-N-[[2-(2-methylimidazol-1-yl)phenyl]methyl]benzamide
SMILESCc1ccc(S(=O)(=O)N2CCCCCC2)cc1C(=O)NCc1ccccc1-n1ccnc1C
InChIInChI=1S/C25H30N4O3S/c1-19-11-12-22(33(31,32)28-14-7-3-4-8-15-28)17-23(19)25(30)27-18-21-9-5-6-10-24(21)29-16-13-26-20(29)2/h5-6,9-13,16-17H,3-4,7-8,14-15,18H2,1-2H3,(H,27,30)
InChIKeyACFJJLZOBFVMFX-UHFFFAOYSA-N
XLogP3.98
TPSA84.30 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.61
LogP ≤ 53.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

5-(azepan-1-ylsulfonyl)-2-methoxy-N-[[2-(2-methylimidazol-1-yl)phenyl]methyl]benzamide
CID 43909080
5-(azepan-1-ylsulfonyl)-N-[(2-imidazol-1-ylphenyl)methyl]-2-methylbenzamide
CID 46763297
5-(azepan-1-ylsulfonyl)-2-methyl-N-[(2-methylphenyl)methyl]benzamide
CID 28590332
3-(azepan-1-ylsulfonyl)-4-chloro-N-[[2-(2-methylimidazol-1-yl)phenyl]methyl]benzamide
CID 38008845
2-chloro-N-[[4-(2-methylimidazol-1-yl)phenyl]methyl]-5-pyrrolidin-1-ylsulfonylbenzamide
CID 92679670
2-methyl-N-[[4-(2-methylimidazol-1-yl)phenyl]methyl]-5-(4-methylpiperidin-1-yl)sulfonylbenzamide
CID 43909877
(3S)-1-(benzenesulfonyl)-N-[[2-(2-methylimidazol-1-yl)phenyl]methyl]piperidine-3-carboxamide
CID 100659789
2-methoxy-N-[[4-(2-methylimidazol-1-yl)phenyl]methyl]-5-pyrrolidin-1-ylsulfonylbenzamide
CID 92673076
2-methyl-N-(2-phenylsulfanylethyl)-5-piperidin-1-ylsulfonylbenzamide
CID 9482877
5-(azepan-1-ylsulfonyl)-N-(furan-2-ylmethyl)-2-methylbenzamide
CID 53281766
2-methyl-N-(2-phenoxyethyl)-5-piperidin-1-ylsulfonylbenzamide
CID 26677034
2-methoxy-N-[(2-methylphenyl)methyl]-5-pyrrolidin-1-ylsulfonylbenzamide
CID 28590884

Frequently Asked Questions

What is the IUPAC name of 5-(azepan-1-ylsulfonyl)-2-methyl-N-[[2-(2-methylimidazol-1-yl)phenyl]methyl]benzamide?
The IUPAC name of 5-(azepan-1-ylsulfonyl)-2-methyl-N-[[2-(2-methylimidazol-1-yl)phenyl]methyl]benzamide (CID 30385578) is 5-(azepan-1-ylsulfonyl)-2-methyl-N-[[2-(2-methylimidazol-1-yl)phenyl]methyl]benzamide.
What is the SMILES notation for 5-(azepan-1-ylsulfonyl)-2-methyl-N-[[2-(2-methylimidazol-1-yl)phenyl]methyl]benzamide?
The canonical SMILES for 5-(azepan-1-ylsulfonyl)-2-methyl-N-[[2-(2-methylimidazol-1-yl)phenyl]methyl]benzamide is Cc1ccc(S(=O)(=O)N2CCCCCC2)cc1C(=O)NCc1ccccc1-n1ccnc1C.
What is the InChIKey of 5-(azepan-1-ylsulfonyl)-2-methyl-N-[[2-(2-methylimidazol-1-yl)phenyl]methyl]benzamide?
The InChIKey is ACFJJLZOBFVMFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30N4O3S/c1-19-11-12-22(33(31,32)28-14-7-3-4-8-15-28)17-23(19)25(30)27-18-21-9-5-6-10-24(21)29-16-13-26-20(29)2/h5-6,9-13,16-17H,3-4,7-8,14-15,18H2,1-2H3,(H,27,30).
What are the key properties of 5-(azepan-1-ylsulfonyl)-2-methyl-N-[[2-(2-methylimidazol-1-yl)phenyl]methyl]benzamide?
5-(azepan-1-ylsulfonyl)-2-methyl-N-[[2-(2-methylimidazol-1-yl)phenyl]methyl]benzamide has a molecular weight of 466.61 g/mol, XLogP of 3.98, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(azepan-1-ylsulfonyl)-2-methyl-N-[[2-(2-methylimidazol-1-yl)phenyl]methyl]benzamide is sourced from PubChem (CID 30385578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).