2-[(6-chloronaphthalen-2-yl)sulfonyl-[(3S)-1-[2-fluoro-4-(2-oxo-1-pyridinyl)phenyl]-2-oxopiperidin-3-yl]amino]-N-[2-(dimethylamino)ethyl]-N-methylacetamide

C33H35ClFN5O5S — CID 10009640

IUPAC2-[(6-chloronaphthalen-2-yl)sulfonyl-[(3S)-1-[2-fluoro-4-(2-oxo-1-pyridinyl)phenyl]-2-oxopiperidin-3-yl]amino]-N-[2-(dimethylamino)ethyl]-N-methylacetamide
SMILESCN(C)CCN(C)C(=O)CN([C@H]1CCCN(c2ccc(-n3ccccc3=O)cc2F)C1=O)S(=O)(=O)c1ccc2cc(Cl)ccc2c1
InChIInChI=1S/C33H35ClFN5O5S/c1-36(2)17-18-37(3)32(42)22-40(46(44,45)27-13-10-23-19-25(34)11-9-24(23)20-27)30-7-6-16-39(33(30)43)29-14-12-26(21-28(29)35)38-15-5-4-8-31(38)41/h4-5,8-15,19-21,30H,6-7,16-18,22H2,1-3H3/t30-/m0/s1
InChIKeyXFPYFZSONUSAQK-PMERELPUSA-N
MW668.19 g/mol
LogP3.99
Rot. Bonds10

About 2-[(6-chloronaphthalen-2-yl)sulfonyl-[(3S)-1-[2-fluoro-4-(2-oxo-1-pyridinyl)phenyl]-2-oxopiperidin-3-yl]amino]-N-[2-(dimethylamino)ethyl]-N-methylacetamide

2-[(6-chloronaphthalen-2-yl)sulfonyl-[(3S)-1-[2-fluoro-4-(2-oxo-1-pyridinyl)phenyl]-2-oxopiperidin-3-yl]amino]-N-[2-(dimethylamino)ethyl]-N-methylacetamide (PubChem CID 10009640) has the molecular formula C33H35ClFN5O5S and a molecular weight of 668.19 g/mol. Its IUPAC name is 2-[(6-chloronaphthalen-2-yl)sulfonyl-[(3S)-1-[2-fluoro-4-(2-oxo-1-pyridinyl)phenyl]-2-oxopiperidin-3-yl]amino]-N-[2-(dimethylamino)ethyl]-N-methylacetamide.

Molecular Properties

Compound Name2-[(6-chloronaphthalen-2-yl)sulfonyl-[(3S)-1-[2-fluoro-4-(2-oxo-1-pyridinyl)phenyl]-2-oxopiperidin-3-yl]amino]-N-[2-(dimethylamino)ethyl]-N-methylacetamide
PubChem CID10009640
Molecular FormulaC33H35ClFN5O5S
Molecular Weight668.19 g/mol
Exact Mass667.20
IUPAC Name2-[(6-chloronaphthalen-2-yl)sulfonyl-[(3S)-1-[2-fluoro-4-(2-oxo-1-pyridinyl)phenyl]-2-oxopiperidin-3-yl]amino]-N-[2-(dimethylamino)ethyl]-N-methylacetamide
SMILESCN(C)CCN(C)C(=O)CN([C@H]1CCCN(c2ccc(-n3ccccc3=O)cc2F)C1=O)S(=O)(=O)c1ccc2cc(Cl)ccc2c1
InChIInChI=1S/C33H35ClFN5O5S/c1-36(2)17-18-37(3)32(42)22-40(46(44,45)27-13-10-23-19-25(34)11-9-24(23)20-27)30-7-6-16-39(33(30)43)29-14-12-26(21-28(29)35)38-15-5-4-8-31(38)41/h4-5,8-15,19-21,30H,6-7,16-18,22H2,1-3H3/t30-/m0/s1
InChIKeyXFPYFZSONUSAQK-PMERELPUSA-N
XLogP3.99
TPSA103.24 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms46
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500668.19
LogP ≤ 53.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[(6-chloronaphthalen-2-yl)sulfonyl-[(3S)-1-[2-fluoro-4-(2-oxo-1-pyridinyl)phenyl]-2-oxopiperidin-3-yl]amino]-N-[2-(dimethylamino)ethyl]-N-methylacetamide?
The IUPAC name of 2-[(6-chloronaphthalen-2-yl)sulfonyl-[(3S)-1-[2-fluoro-4-(2-oxo-1-pyridinyl)phenyl]-2-oxopiperidin-3-yl]amino]-N-[2-(dimethylamino)ethyl]-N-methylacetamide (CID 10009640) is 2-[(6-chloronaphthalen-2-yl)sulfonyl-[(3S)-1-[2-fluoro-4-(2-oxo-1-pyridinyl)phenyl]-2-oxopiperidin-3-yl]amino]-N-[2-(dimethylamino)ethyl]-N-methylacetamide.
What is the SMILES notation for 2-[(6-chloronaphthalen-2-yl)sulfonyl-[(3S)-1-[2-fluoro-4-(2-oxo-1-pyridinyl)phenyl]-2-oxopiperidin-3-yl]amino]-N-[2-(dimethylamino)ethyl]-N-methylacetamide?
The canonical SMILES for 2-[(6-chloronaphthalen-2-yl)sulfonyl-[(3S)-1-[2-fluoro-4-(2-oxo-1-pyridinyl)phenyl]-2-oxopiperidin-3-yl]amino]-N-[2-(dimethylamino)ethyl]-N-methylacetamide is CN(C)CCN(C)C(=O)CN([C@H]1CCCN(c2ccc(-n3ccccc3=O)cc2F)C1=O)S(=O)(=O)c1ccc2cc(Cl)ccc2c1.
What is the InChIKey of 2-[(6-chloronaphthalen-2-yl)sulfonyl-[(3S)-1-[2-fluoro-4-(2-oxo-1-pyridinyl)phenyl]-2-oxopiperidin-3-yl]amino]-N-[2-(dimethylamino)ethyl]-N-methylacetamide?
The InChIKey is XFPYFZSONUSAQK-PMERELPUSA-N. The full InChI is InChI=1S/C33H35ClFN5O5S/c1-36(2)17-18-37(3)32(42)22-40(46(44,45)27-13-10-23-19-25(34)11-9-24(23)20-27)30-7-6-16-39(33(30)43)29-14-12-26(21-28(29)35)38-15-5-4-8-31(38)41/h4-5,8-15,19-21,30H,6-7,16-18,22H2,1-3H3/t30-/m0/s1.
What are the key properties of 2-[(6-chloronaphthalen-2-yl)sulfonyl-[(3S)-1-[2-fluoro-4-(2-oxo-1-pyridinyl)phenyl]-2-oxopiperidin-3-yl]amino]-N-[2-(dimethylamino)ethyl]-N-methylacetamide?
2-[(6-chloronaphthalen-2-yl)sulfonyl-[(3S)-1-[2-fluoro-4-(2-oxo-1-pyridinyl)phenyl]-2-oxopiperidin-3-yl]amino]-N-[2-(dimethylamino)ethyl]-N-methylacetamide has a molecular weight of 668.19 g/mol, XLogP of 3.99, 10 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(6-chloronaphthalen-2-yl)sulfonyl-[(3S)-1-[2-fluoro-4-(2-oxo-1-pyridinyl)phenyl]-2-oxopiperidin-3-yl]amino]-N-[2-(dimethylamino)ethyl]-N-methylacetamide is sourced from PubChem (CID 10009640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).