N-[4-(azepan-1-ylsulfonyl)phenyl]-2-[2-(4-methoxyphenyl)-6,7-dimethyl-4-oxochromen-3-yl]oxyacetamide

C32H34N2O7S — CID 20999810

IUPACN-[4-(azepan-1-ylsulfonyl)phenyl]-2-[2-(4-methoxyphenyl)-6,7-dimethyl-4-oxochromen-3-yl]oxyacetamide
SMILESCOc1ccc(-c2oc3cc(C)c(C)cc3c(=O)c2OCC(=O)Nc2ccc(S(=O)(=O)N3CCCCCC3)cc2)cc1
InChIInChI=1S/C32H34N2O7S/c1-21-18-27-28(19-22(21)2)41-31(23-8-12-25(39-3)13-9-23)32(30(27)36)40-20-29(35)33-24-10-14-26(15-11-24)42(37,38)34-16-6-4-5-7-17-34/h8-15,18-19H,4-7,16-17,20H2,1-3H3,(H,33,35)
InChIKeySQBHPXIWBYNWBL-UHFFFAOYSA-N
MW590.70 g/mol
LogP5.67
Rot. Bonds8

About N-[4-(azepan-1-ylsulfonyl)phenyl]-2-[2-(4-methoxyphenyl)-6,7-dimethyl-4-oxochromen-3-yl]oxyacetamide

N-[4-(azepan-1-ylsulfonyl)phenyl]-2-[2-(4-methoxyphenyl)-6,7-dimethyl-4-oxochromen-3-yl]oxyacetamide (PubChem CID 20999810) has the molecular formula C32H34N2O7S and a molecular weight of 590.70 g/mol. Its IUPAC name is N-[4-(azepan-1-ylsulfonyl)phenyl]-2-[2-(4-methoxyphenyl)-6,7-dimethyl-4-oxochromen-3-yl]oxyacetamide.

Molecular Properties

Compound NameN-[4-(azepan-1-ylsulfonyl)phenyl]-2-[2-(4-methoxyphenyl)-6,7-dimethyl-4-oxochromen-3-yl]oxyacetamide
PubChem CID20999810
Molecular FormulaC32H34N2O7S
Molecular Weight590.70 g/mol
Exact Mass590.21
IUPAC NameN-[4-(azepan-1-ylsulfonyl)phenyl]-2-[2-(4-methoxyphenyl)-6,7-dimethyl-4-oxochromen-3-yl]oxyacetamide
SMILESCOc1ccc(-c2oc3cc(C)c(C)cc3c(=O)c2OCC(=O)Nc2ccc(S(=O)(=O)N3CCCCCC3)cc2)cc1
InChIInChI=1S/C32H34N2O7S/c1-21-18-27-28(19-22(21)2)41-31(23-8-12-25(39-3)13-9-23)32(30(27)36)40-20-29(35)33-24-10-14-26(15-11-24)42(37,38)34-16-6-4-5-7-17-34/h8-15,18-19H,4-7,16-17,20H2,1-3H3,(H,33,35)
InChIKeySQBHPXIWBYNWBL-UHFFFAOYSA-N
XLogP5.67
TPSA115.15 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500590.70
LogP ≤ 55.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

2-[2-(3,4-dimethoxyphenyl)-6,7-dimethyl-4-oxochromen-3-yl]oxy-N-(4-pyrrolidin-1-ylsulfonylphenyl)acetamide
CID 20999908
2-[6-chloro-2-(4-methoxyphenyl)-4-oxochromen-3-yl]oxy-N-(4-piperidin-1-ylsulfonylphenyl)acetamide
CID 21000551
2-[6-chloro-2-(4-methoxyphenyl)-4-oxochromen-3-yl]oxy-N-(4-morpholin-4-ylsulfonylphenyl)acetamide
CID 21000552
2-[6-chloro-2-(4-methoxyphenyl)-7-methyl-4-oxochromen-3-yl]oxy-N-(4-methoxyphenyl)acetamide
CID 21001390
2-[2-(4-tert-butylphenyl)-6,7-dimethyl-4-oxochromen-3-yl]oxy-N-[4-(dimethylsulfamoyl)phenyl]acetamide
CID 20999595
2-[6-chloro-2-(4-chlorophenyl)-4-oxochromen-3-yl]oxy-N-(4-methoxyphenyl)acetamide
CID 21000470
2-(2,6-dimethylphenoxy)-N-(4-piperidin-1-ylsulfonylphenyl)acetamide
CID 2212028
2-(4-chloro-3-methylphenoxy)-N-(4-piperidin-1-ylsulfonylphenyl)acetamide
CID 3543964
N-(4-methoxyphenyl)-2-[2-oxo-2-(4-piperidin-1-ylsulfonylanilino)ethyl]sulfanylacetamide
CID 24816757
[2-oxo-2-(4-pyrrolidin-1-ylsulfonylanilino)ethyl] 2-(4-methoxyphenoxy)acetate
CID 23961972
N-[4-(azepan-1-ylsulfonyl)phenyl]-2-(2,4-dibromo-6-methylphenoxy)acetamide
CID 4504142
2-(4-bromo-3-methylphenoxy)-N-(4-pyrrolidin-1-ylsulfonylphenyl)acetamide
CID 1329929

Frequently Asked Questions

What is the IUPAC name of N-[4-(azepan-1-ylsulfonyl)phenyl]-2-[2-(4-methoxyphenyl)-6,7-dimethyl-4-oxochromen-3-yl]oxyacetamide?
The IUPAC name of N-[4-(azepan-1-ylsulfonyl)phenyl]-2-[2-(4-methoxyphenyl)-6,7-dimethyl-4-oxochromen-3-yl]oxyacetamide (CID 20999810) is N-[4-(azepan-1-ylsulfonyl)phenyl]-2-[2-(4-methoxyphenyl)-6,7-dimethyl-4-oxochromen-3-yl]oxyacetamide.
What is the SMILES notation for N-[4-(azepan-1-ylsulfonyl)phenyl]-2-[2-(4-methoxyphenyl)-6,7-dimethyl-4-oxochromen-3-yl]oxyacetamide?
The canonical SMILES for N-[4-(azepan-1-ylsulfonyl)phenyl]-2-[2-(4-methoxyphenyl)-6,7-dimethyl-4-oxochromen-3-yl]oxyacetamide is COc1ccc(-c2oc3cc(C)c(C)cc3c(=O)c2OCC(=O)Nc2ccc(S(=O)(=O)N3CCCCCC3)cc2)cc1.
What is the InChIKey of N-[4-(azepan-1-ylsulfonyl)phenyl]-2-[2-(4-methoxyphenyl)-6,7-dimethyl-4-oxochromen-3-yl]oxyacetamide?
The InChIKey is SQBHPXIWBYNWBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H34N2O7S/c1-21-18-27-28(19-22(21)2)41-31(23-8-12-25(39-3)13-9-23)32(30(27)36)40-20-29(35)33-24-10-14-26(15-11-24)42(37,38)34-16-6-4-5-7-17-34/h8-15,18-19H,4-7,16-17,20H2,1-3H3,(H,33,35).
What are the key properties of N-[4-(azepan-1-ylsulfonyl)phenyl]-2-[2-(4-methoxyphenyl)-6,7-dimethyl-4-oxochromen-3-yl]oxyacetamide?
N-[4-(azepan-1-ylsulfonyl)phenyl]-2-[2-(4-methoxyphenyl)-6,7-dimethyl-4-oxochromen-3-yl]oxyacetamide has a molecular weight of 590.70 g/mol, XLogP of 5.67, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(azepan-1-ylsulfonyl)phenyl]-2-[2-(4-methoxyphenyl)-6,7-dimethyl-4-oxochromen-3-yl]oxyacetamide is sourced from PubChem (CID 20999810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).