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

C25H30N4O4S — CID 43909080

IUPAC5-(azepan-1-ylsulfonyl)-2-methoxy-N-[[2-(2-methylimidazol-1-yl)phenyl]methyl]benzamide
SMILESCOc1ccc(S(=O)(=O)N2CCCCCC2)cc1C(=O)NCc1ccccc1-n1ccnc1C
InChIInChI=1S/C25H30N4O4S/c1-19-26-13-16-29(19)23-10-6-5-9-20(23)18-27-25(30)22-17-21(11-12-24(22)33-2)34(31,32)28-14-7-3-4-8-15-28/h5-6,9-13,16-17H,3-4,7-8,14-15,18H2,1-2H3,(H,27,30)
InChIKeyCCGCLJPCCAEJPQ-UHFFFAOYSA-N
MW482.61 g/mol
LogP3.68
Rot. Bonds7

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

5-(azepan-1-ylsulfonyl)-2-methoxy-N-[[2-(2-methylimidazol-1-yl)phenyl]methyl]benzamide (PubChem CID 43909080) has the molecular formula C25H30N4O4S and a molecular weight of 482.61 g/mol. Its IUPAC name is 5-(azepan-1-ylsulfonyl)-2-methoxy-N-[[2-(2-methylimidazol-1-yl)phenyl]methyl]benzamide.

Molecular Properties

Compound Name5-(azepan-1-ylsulfonyl)-2-methoxy-N-[[2-(2-methylimidazol-1-yl)phenyl]methyl]benzamide
PubChem CID43909080
Molecular FormulaC25H30N4O4S
Molecular Weight482.61 g/mol
Exact Mass482.20
IUPAC Name5-(azepan-1-ylsulfonyl)-2-methoxy-N-[[2-(2-methylimidazol-1-yl)phenyl]methyl]benzamide
SMILESCOc1ccc(S(=O)(=O)N2CCCCCC2)cc1C(=O)NCc1ccccc1-n1ccnc1C
InChIInChI=1S/C25H30N4O4S/c1-19-26-13-16-29(19)23-10-6-5-9-20(23)18-27-25(30)22-17-21(11-12-24(22)33-2)34(31,32)28-14-7-3-4-8-15-28/h5-6,9-13,16-17H,3-4,7-8,14-15,18H2,1-2H3,(H,27,30)
InChIKeyCCGCLJPCCAEJPQ-UHFFFAOYSA-N
XLogP3.68
TPSA93.53 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.61
LogP ≤ 53.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

5-(azepan-1-ylsulfonyl)-2-methyl-N-[[2-(2-methylimidazol-1-yl)phenyl]methyl]benzamide
CID 30385578
2-methoxy-N-[[4-(2-methylimidazol-1-yl)phenyl]methyl]-5-pyrrolidin-1-ylsulfonylbenzamide
CID 92673076
2-methoxy-N-[(2-methylphenyl)methyl]-5-pyrrolidin-1-ylsulfonylbenzamide
CID 28590884
5-(azepan-1-ylsulfonyl)-N-[(2-ethoxyphenyl)methyl]-2-methoxybenzamide
CID 30380560
2-methoxy-N-methyl-5-[[2-(2-methylimidazol-1-yl)phenyl]methylsulfamoyl]benzamide
CID 92678172
4-methoxy-N-[[2-(2-methylimidazol-1-yl)phenyl]methyl]-3-(pyrrolidine-1-carbonyl)benzenesulfonamide
CID 46771117
3-(azepan-1-ylsulfonyl)-4-chloro-N-[[2-(2-methylimidazol-1-yl)phenyl]methyl]benzamide
CID 38008845
5-(azepan-1-ylsulfonyl)-2-methoxy-N-(pyridin-4-ylmethyl)benzamide
CID 28591138
5-(azepan-1-ylsulfonyl)-N-[(2-imidazol-1-ylphenyl)methyl]-2-methylbenzamide
CID 46763297
2-bromo-N-[(2-methoxyphenyl)methyl]-5-pyrrolidin-1-ylsulfonylbenzamide
CID 26734286
2-chloro-N-[[4-(2-methylimidazol-1-yl)phenyl]methyl]-5-pyrrolidin-1-ylsulfonylbenzamide
CID 92679670
N-[(2,5-dimethoxyphenyl)methyl]-2-methyl-5-piperidin-1-ylsulfonylbenzamide
CID 33112136

Frequently Asked Questions

What is the IUPAC name of 5-(azepan-1-ylsulfonyl)-2-methoxy-N-[[2-(2-methylimidazol-1-yl)phenyl]methyl]benzamide?
The IUPAC name of 5-(azepan-1-ylsulfonyl)-2-methoxy-N-[[2-(2-methylimidazol-1-yl)phenyl]methyl]benzamide (CID 43909080) is 5-(azepan-1-ylsulfonyl)-2-methoxy-N-[[2-(2-methylimidazol-1-yl)phenyl]methyl]benzamide.
What is the SMILES notation for 5-(azepan-1-ylsulfonyl)-2-methoxy-N-[[2-(2-methylimidazol-1-yl)phenyl]methyl]benzamide?
The canonical SMILES for 5-(azepan-1-ylsulfonyl)-2-methoxy-N-[[2-(2-methylimidazol-1-yl)phenyl]methyl]benzamide is COc1ccc(S(=O)(=O)N2CCCCCC2)cc1C(=O)NCc1ccccc1-n1ccnc1C.
What is the InChIKey of 5-(azepan-1-ylsulfonyl)-2-methoxy-N-[[2-(2-methylimidazol-1-yl)phenyl]methyl]benzamide?
The InChIKey is CCGCLJPCCAEJPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30N4O4S/c1-19-26-13-16-29(19)23-10-6-5-9-20(23)18-27-25(30)22-17-21(11-12-24(22)33-2)34(31,32)28-14-7-3-4-8-15-28/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-methoxy-N-[[2-(2-methylimidazol-1-yl)phenyl]methyl]benzamide?
5-(azepan-1-ylsulfonyl)-2-methoxy-N-[[2-(2-methylimidazol-1-yl)phenyl]methyl]benzamide has a molecular weight of 482.61 g/mol, XLogP of 3.68, 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)-2-methoxy-N-[[2-(2-methylimidazol-1-yl)phenyl]methyl]benzamide is sourced from PubChem (CID 43909080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).