methyl 2-[3-[[5-(azepan-1-ylsulfonyl)-2-methoxyphenyl]carbamoyl]phenoxy]acetate

C23H28N2O7S — CID 55883959

IUPACmethyl 2-[3-[[5-(azepan-1-ylsulfonyl)-2-methoxyphenyl]carbamoyl]phenoxy]acetate
SMILESCOC(=O)COc1cccc(C(=O)Nc2cc(S(=O)(=O)N3CCCCCC3)ccc2OC)c1
InChIInChI=1S/C23H28N2O7S/c1-30-21-11-10-19(33(28,29)25-12-5-3-4-6-13-25)15-20(21)24-23(27)17-8-7-9-18(14-17)32-16-22(26)31-2/h7-11,14-15H,3-6,12-13,16H2,1-2H3,(H,24,27)
InChIKeyMXGOQTLUZFEGPW-UHFFFAOYSA-N
MW476.55 g/mol
LogP3.06
Rot. Bonds8

About methyl 2-[3-[[5-(azepan-1-ylsulfonyl)-2-methoxyphenyl]carbamoyl]phenoxy]acetate

methyl 2-[3-[[5-(azepan-1-ylsulfonyl)-2-methoxyphenyl]carbamoyl]phenoxy]acetate (PubChem CID 55883959) has the molecular formula C23H28N2O7S and a molecular weight of 476.55 g/mol. Its IUPAC name is methyl 2-[3-[[5-(azepan-1-ylsulfonyl)-2-methoxyphenyl]carbamoyl]phenoxy]acetate.

Molecular Properties

Compound Namemethyl 2-[3-[[5-(azepan-1-ylsulfonyl)-2-methoxyphenyl]carbamoyl]phenoxy]acetate
PubChem CID55883959
Molecular FormulaC23H28N2O7S
Molecular Weight476.55 g/mol
Exact Mass476.16
IUPAC Namemethyl 2-[3-[[5-(azepan-1-ylsulfonyl)-2-methoxyphenyl]carbamoyl]phenoxy]acetate
SMILESCOC(=O)COc1cccc(C(=O)Nc2cc(S(=O)(=O)N3CCCCCC3)ccc2OC)c1
InChIInChI=1S/C23H28N2O7S/c1-30-21-11-10-19(33(28,29)25-12-5-3-4-6-13-25)15-20(21)24-23(27)17-8-7-9-18(14-17)32-16-22(26)31-2/h7-11,14-15H,3-6,12-13,16H2,1-2H3,(H,24,27)
InChIKeyMXGOQTLUZFEGPW-UHFFFAOYSA-N
XLogP3.06
TPSA111.24 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.55
LogP ≤ 53.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze methyl 2-[3-[[5-(azepan-1-ylsulfonyl)-2-methoxyphenyl]carbamoyl]phenoxy]acetate with MolForge

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Related Compounds

N-(2-methoxy-5-piperidin-1-ylsulfonylphenyl)-3-(oxolan-2-ylmethoxy)benzamide
CID 24633586
3-(azepan-1-ylsulfonyl)-N-(2,5-dimethoxyphenyl)benzamide
CID 9098514
N-(2-methoxy-5-piperidin-1-ylsulfonylphenyl)-3-(methylsulfamoyl)benzamide
CID 26848789
3-(dimethylamino)-N-(2-methoxy-5-piperidin-1-ylsulfonylphenyl)benzamide
CID 7892910
3,4,5-trimethoxy-N-(2-methoxy-5-pyrrolidin-1-ylsulfonylphenyl)benzamide
CID 99952849
N-[5-(azepan-1-ylsulfonyl)-2-methoxyphenyl]-3,5-dichlorobenzamide
CID 26206912
3-(benzenesulfonamido)-N-(2-methoxy-5-pyrrolidin-1-ylsulfonylphenyl)benzamide
CID 46771385
N-(2-methoxy-5-pyrrolidin-1-ylsulfonylphenyl)-2-[3-(trifluoromethyl)phenoxy]acetamide
CID 100758065
N-(2-ethoxy-5-piperidin-1-ylsulfonylphenyl)-3-methylbenzamide
CID 7761111
4-(difluoromethoxy)-3-methoxy-N-(2-methoxy-5-piperidin-1-ylsulfonylphenyl)benzamide
CID 26065662
N-(2-methoxy-5-piperidin-1-ylsulfonylphenyl)-4-methyl-3-piperidin-1-ylsulfonylbenzamide
CID 4849595
N-(2-methoxy-5-morpholin-4-ylsulfonylphenyl)-3-phenoxybenzamide
CID 3665512

Frequently Asked Questions

What is the IUPAC name of methyl 2-[3-[[5-(azepan-1-ylsulfonyl)-2-methoxyphenyl]carbamoyl]phenoxy]acetate?
The IUPAC name of methyl 2-[3-[[5-(azepan-1-ylsulfonyl)-2-methoxyphenyl]carbamoyl]phenoxy]acetate (CID 55883959) is methyl 2-[3-[[5-(azepan-1-ylsulfonyl)-2-methoxyphenyl]carbamoyl]phenoxy]acetate.
What is the SMILES notation for methyl 2-[3-[[5-(azepan-1-ylsulfonyl)-2-methoxyphenyl]carbamoyl]phenoxy]acetate?
The canonical SMILES for methyl 2-[3-[[5-(azepan-1-ylsulfonyl)-2-methoxyphenyl]carbamoyl]phenoxy]acetate is COC(=O)COc1cccc(C(=O)Nc2cc(S(=O)(=O)N3CCCCCC3)ccc2OC)c1.
What is the InChIKey of methyl 2-[3-[[5-(azepan-1-ylsulfonyl)-2-methoxyphenyl]carbamoyl]phenoxy]acetate?
The InChIKey is MXGOQTLUZFEGPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28N2O7S/c1-30-21-11-10-19(33(28,29)25-12-5-3-4-6-13-25)15-20(21)24-23(27)17-8-7-9-18(14-17)32-16-22(26)31-2/h7-11,14-15H,3-6,12-13,16H2,1-2H3,(H,24,27).
What are the key properties of methyl 2-[3-[[5-(azepan-1-ylsulfonyl)-2-methoxyphenyl]carbamoyl]phenoxy]acetate?
methyl 2-[3-[[5-(azepan-1-ylsulfonyl)-2-methoxyphenyl]carbamoyl]phenoxy]acetate has a molecular weight of 476.55 g/mol, XLogP of 3.06, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[3-[[5-(azepan-1-ylsulfonyl)-2-methoxyphenyl]carbamoyl]phenoxy]acetate is sourced from PubChem (CID 55883959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).