2-[6-chloro-2-(4-methoxyphenyl)-4-oxochromen-3-yl]oxy-N-(4-piperidin-1-ylsulfonylphenyl)acetamide

C29H27ClN2O7S — CID 21000551

IUPAC2-[6-chloro-2-(4-methoxyphenyl)-4-oxochromen-3-yl]oxy-N-(4-piperidin-1-ylsulfonylphenyl)acetamide
SMILESCOc1ccc(-c2oc3ccc(Cl)cc3c(=O)c2OCC(=O)Nc2ccc(S(=O)(=O)N3CCCCC3)cc2)cc1
InChIInChI=1S/C29H27ClN2O7S/c1-37-22-10-5-19(6-11-22)28-29(27(34)24-17-20(30)7-14-25(24)39-28)38-18-26(33)31-21-8-12-23(13-9-21)40(35,36)32-15-3-2-4-16-32/h5-14,17H,2-4,15-16,18H2,1H3,(H,31,33)
InChIKeyAHNPQDAJKALQKC-UHFFFAOYSA-N
MW583.06 g/mol
LogP5.31
Rot. Bonds8

About 2-[6-chloro-2-(4-methoxyphenyl)-4-oxochromen-3-yl]oxy-N-(4-piperidin-1-ylsulfonylphenyl)acetamide

2-[6-chloro-2-(4-methoxyphenyl)-4-oxochromen-3-yl]oxy-N-(4-piperidin-1-ylsulfonylphenyl)acetamide (PubChem CID 21000551) has the molecular formula C29H27ClN2O7S and a molecular weight of 583.06 g/mol. Its IUPAC name is 2-[6-chloro-2-(4-methoxyphenyl)-4-oxochromen-3-yl]oxy-N-(4-piperidin-1-ylsulfonylphenyl)acetamide.

Molecular Properties

Compound Name2-[6-chloro-2-(4-methoxyphenyl)-4-oxochromen-3-yl]oxy-N-(4-piperidin-1-ylsulfonylphenyl)acetamide
PubChem CID21000551
Molecular FormulaC29H27ClN2O7S
Molecular Weight583.06 g/mol
Exact Mass582.12
IUPAC Name2-[6-chloro-2-(4-methoxyphenyl)-4-oxochromen-3-yl]oxy-N-(4-piperidin-1-ylsulfonylphenyl)acetamide
SMILESCOc1ccc(-c2oc3ccc(Cl)cc3c(=O)c2OCC(=O)Nc2ccc(S(=O)(=O)N3CCCCC3)cc2)cc1
InChIInChI=1S/C29H27ClN2O7S/c1-37-22-10-5-19(6-11-22)28-29(27(34)24-17-20(30)7-14-25(24)39-28)38-18-26(33)31-21-8-12-23(13-9-21)40(35,36)32-15-3-2-4-16-32/h5-14,17H,2-4,15-16,18H2,1H3,(H,31,33)
InChIKeyAHNPQDAJKALQKC-UHFFFAOYSA-N
XLogP5.31
TPSA115.15 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500583.06
LogP ≤ 55.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

2-[6-chloro-2-(4-methoxyphenyl)-4-oxochromen-3-yl]oxy-N-(4-morpholin-4-ylsulfonylphenyl)acetamide
CID 21000552
N-[4-(azepan-1-ylsulfonyl)phenyl]-2-[2-(4-methoxyphenyl)-6,7-dimethyl-4-oxochromen-3-yl]oxyacetamide
CID 20999810
2-[6-chloro-2-(4-chlorophenyl)-4-oxochromen-3-yl]oxy-N-(4-methoxyphenyl)acetamide
CID 21000470
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-cyclohexylacetamide
CID 21000537
2-[6-chloro-2-(4-methoxyphenyl)-7-methyl-4-oxochromen-3-yl]oxy-N-(4-methoxyphenyl)acetamide
CID 21001390
N-[4-(azepan-1-ylsulfonyl)phenyl]-2-(4-chlorophenoxy)acetamide
CID 1010577
2-[6-chloro-2-(4-chlorophenyl)-4-oxochromen-3-yl]oxy-N-(3-methylphenyl)acetamide
CID 21000454
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
[6-chloro-2-(4-methoxyphenyl)-4-oxochromen-3-yl] cyclohexanecarboxylate
CID 7747103

Frequently Asked Questions

What is the IUPAC name of 2-[6-chloro-2-(4-methoxyphenyl)-4-oxochromen-3-yl]oxy-N-(4-piperidin-1-ylsulfonylphenyl)acetamide?
The IUPAC name of 2-[6-chloro-2-(4-methoxyphenyl)-4-oxochromen-3-yl]oxy-N-(4-piperidin-1-ylsulfonylphenyl)acetamide (CID 21000551) is 2-[6-chloro-2-(4-methoxyphenyl)-4-oxochromen-3-yl]oxy-N-(4-piperidin-1-ylsulfonylphenyl)acetamide.
What is the SMILES notation for 2-[6-chloro-2-(4-methoxyphenyl)-4-oxochromen-3-yl]oxy-N-(4-piperidin-1-ylsulfonylphenyl)acetamide?
The canonical SMILES for 2-[6-chloro-2-(4-methoxyphenyl)-4-oxochromen-3-yl]oxy-N-(4-piperidin-1-ylsulfonylphenyl)acetamide is COc1ccc(-c2oc3ccc(Cl)cc3c(=O)c2OCC(=O)Nc2ccc(S(=O)(=O)N3CCCCC3)cc2)cc1.
What is the InChIKey of 2-[6-chloro-2-(4-methoxyphenyl)-4-oxochromen-3-yl]oxy-N-(4-piperidin-1-ylsulfonylphenyl)acetamide?
The InChIKey is AHNPQDAJKALQKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H27ClN2O7S/c1-37-22-10-5-19(6-11-22)28-29(27(34)24-17-20(30)7-14-25(24)39-28)38-18-26(33)31-21-8-12-23(13-9-21)40(35,36)32-15-3-2-4-16-32/h5-14,17H,2-4,15-16,18H2,1H3,(H,31,33).
What are the key properties of 2-[6-chloro-2-(4-methoxyphenyl)-4-oxochromen-3-yl]oxy-N-(4-piperidin-1-ylsulfonylphenyl)acetamide?
2-[6-chloro-2-(4-methoxyphenyl)-4-oxochromen-3-yl]oxy-N-(4-piperidin-1-ylsulfonylphenyl)acetamide has a molecular weight of 583.06 g/mol, XLogP of 5.31, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-chloro-2-(4-methoxyphenyl)-4-oxochromen-3-yl]oxy-N-(4-piperidin-1-ylsulfonylphenyl)acetamide is sourced from PubChem (CID 21000551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).