2-[(6-chloronaphthalen-2-yl)sulfonyl-[1-[2-fluoro-4-(2-methylsulfonylphenyl)phenyl]-2-oxopiperidin-3-yl]amino]-N-[2-(dimethylamino)ethyl]acetamide

C34H36ClFN4O6S2 — CID 10197193

IUPAC2-[(6-chloronaphthalen-2-yl)sulfonyl-[1-[2-fluoro-4-(2-methylsulfonylphenyl)phenyl]-2-oxopiperidin-3-yl]amino]-N-[2-(dimethylamino)ethyl]acetamide
SMILESCN(C)CCNC(=O)CN(C1CCCN(c2ccc(-c3ccccc3S(C)(=O)=O)cc2F)C1=O)S(=O)(=O)c1ccc2cc(Cl)ccc2c1
InChIInChI=1S/C34H36ClFN4O6S2/c1-38(2)18-16-37-33(41)22-40(48(45,46)27-14-11-23-19-26(35)13-10-24(23)20-27)31-8-6-17-39(34(31)42)30-15-12-25(21-29(30)36)28-7-4-5-9-32(28)47(3,43)44/h4-5,7,9-15,19-21,31H,6,8,16-18,22H2,1-3H3,(H,37,41)
InChIKeyKMACYARVZNZZDD-UHFFFAOYSA-N
MW715.27 g/mol
LogP4.57
Rot. Bonds11

About 2-[(6-chloronaphthalen-2-yl)sulfonyl-[1-[2-fluoro-4-(2-methylsulfonylphenyl)phenyl]-2-oxopiperidin-3-yl]amino]-N-[2-(dimethylamino)ethyl]acetamide

2-[(6-chloronaphthalen-2-yl)sulfonyl-[1-[2-fluoro-4-(2-methylsulfonylphenyl)phenyl]-2-oxopiperidin-3-yl]amino]-N-[2-(dimethylamino)ethyl]acetamide (PubChem CID 10197193) has the molecular formula C34H36ClFN4O6S2 and a molecular weight of 715.27 g/mol. Its IUPAC name is 2-[(6-chloronaphthalen-2-yl)sulfonyl-[1-[2-fluoro-4-(2-methylsulfonylphenyl)phenyl]-2-oxopiperidin-3-yl]amino]-N-[2-(dimethylamino)ethyl]acetamide.

Molecular Properties

Compound Name2-[(6-chloronaphthalen-2-yl)sulfonyl-[1-[2-fluoro-4-(2-methylsulfonylphenyl)phenyl]-2-oxopiperidin-3-yl]amino]-N-[2-(dimethylamino)ethyl]acetamide
PubChem CID10197193
Molecular FormulaC34H36ClFN4O6S2
Molecular Weight715.27 g/mol
Exact Mass714.17
IUPAC Name2-[(6-chloronaphthalen-2-yl)sulfonyl-[1-[2-fluoro-4-(2-methylsulfonylphenyl)phenyl]-2-oxopiperidin-3-yl]amino]-N-[2-(dimethylamino)ethyl]acetamide
SMILESCN(C)CCNC(=O)CN(C1CCCN(c2ccc(-c3ccccc3S(C)(=O)=O)cc2F)C1=O)S(=O)(=O)c1ccc2cc(Cl)ccc2c1
InChIInChI=1S/C34H36ClFN4O6S2/c1-38(2)18-16-37-33(41)22-40(48(45,46)27-14-11-23-19-26(35)13-10-24(23)20-27)31-8-6-17-39(34(31)42)30-15-12-25(21-29(30)36)28-7-4-5-9-32(28)47(3,43)44/h4-5,7,9-15,19-21,31H,6,8,16-18,22H2,1-3H3,(H,37,41)
InChIKeyKMACYARVZNZZDD-UHFFFAOYSA-N
XLogP4.57
TPSA124.17 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms48
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500715.27
LogP ≤ 54.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[(6-chloronaphthalen-2-yl)sulfonyl-[1-[2-fluoro-4-(2-methylsulfonylphenyl)phenyl]-2-oxopiperidin-3-yl]amino]-N-[2-(dimethylamino)ethyl]acetamide?
The IUPAC name of 2-[(6-chloronaphthalen-2-yl)sulfonyl-[1-[2-fluoro-4-(2-methylsulfonylphenyl)phenyl]-2-oxopiperidin-3-yl]amino]-N-[2-(dimethylamino)ethyl]acetamide (CID 10197193) is 2-[(6-chloronaphthalen-2-yl)sulfonyl-[1-[2-fluoro-4-(2-methylsulfonylphenyl)phenyl]-2-oxopiperidin-3-yl]amino]-N-[2-(dimethylamino)ethyl]acetamide.
What is the SMILES notation for 2-[(6-chloronaphthalen-2-yl)sulfonyl-[1-[2-fluoro-4-(2-methylsulfonylphenyl)phenyl]-2-oxopiperidin-3-yl]amino]-N-[2-(dimethylamino)ethyl]acetamide?
The canonical SMILES for 2-[(6-chloronaphthalen-2-yl)sulfonyl-[1-[2-fluoro-4-(2-methylsulfonylphenyl)phenyl]-2-oxopiperidin-3-yl]amino]-N-[2-(dimethylamino)ethyl]acetamide is CN(C)CCNC(=O)CN(C1CCCN(c2ccc(-c3ccccc3S(C)(=O)=O)cc2F)C1=O)S(=O)(=O)c1ccc2cc(Cl)ccc2c1.
What is the InChIKey of 2-[(6-chloronaphthalen-2-yl)sulfonyl-[1-[2-fluoro-4-(2-methylsulfonylphenyl)phenyl]-2-oxopiperidin-3-yl]amino]-N-[2-(dimethylamino)ethyl]acetamide?
The InChIKey is KMACYARVZNZZDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H36ClFN4O6S2/c1-38(2)18-16-37-33(41)22-40(48(45,46)27-14-11-23-19-26(35)13-10-24(23)20-27)31-8-6-17-39(34(31)42)30-15-12-25(21-29(30)36)28-7-4-5-9-32(28)47(3,43)44/h4-5,7,9-15,19-21,31H,6,8,16-18,22H2,1-3H3,(H,37,41).
What are the key properties of 2-[(6-chloronaphthalen-2-yl)sulfonyl-[1-[2-fluoro-4-(2-methylsulfonylphenyl)phenyl]-2-oxopiperidin-3-yl]amino]-N-[2-(dimethylamino)ethyl]acetamide?
2-[(6-chloronaphthalen-2-yl)sulfonyl-[1-[2-fluoro-4-(2-methylsulfonylphenyl)phenyl]-2-oxopiperidin-3-yl]amino]-N-[2-(dimethylamino)ethyl]acetamide has a molecular weight of 715.27 g/mol, XLogP of 4.57, 11 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(6-chloronaphthalen-2-yl)sulfonyl-[1-[2-fluoro-4-(2-methylsulfonylphenyl)phenyl]-2-oxopiperidin-3-yl]amino]-N-[2-(dimethylamino)ethyl]acetamide is sourced from PubChem (CID 10197193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).