N-(2-chloro-5-piperidin-1-ylsulfonylphenyl)-2-[(3-cyano-7,7-dimethyl-5-oxo-6,8-dihydroquinolin-2-yl)sulfanyl]acetamide

C25H27ClN4O4S2 — CID 3493003

IUPACN-(2-chloro-5-piperidin-1-ylsulfonylphenyl)-2-[(3-cyano-7,7-dimethyl-5-oxo-6,8-dihydroquinolin-2-yl)sulfanyl]acetamide
SMILESCC1(C)CC(=O)c2cc(C#N)c(SCC(=O)Nc3cc(S(=O)(=O)N4CCCCC4)ccc3Cl)nc2C1
InChIInChI=1S/C25H27ClN4O4S2/c1-25(2)12-21-18(22(31)13-25)10-16(14-27)24(29-21)35-15-23(32)28-20-11-17(6-7-19(20)26)36(33,34)30-8-4-3-5-9-30/h6-7,10-11H,3-5,8-9,12-13,15H2,1-2H3,(H,28,32)
InChIKeyQFIHNXSONRKWTQ-UHFFFAOYSA-N
MW547.10 g/mol
LogP4.67
Rot. Bonds6

About N-(2-chloro-5-piperidin-1-ylsulfonylphenyl)-2-[(3-cyano-7,7-dimethyl-5-oxo-6,8-dihydroquinolin-2-yl)sulfanyl]acetamide

N-(2-chloro-5-piperidin-1-ylsulfonylphenyl)-2-[(3-cyano-7,7-dimethyl-5-oxo-6,8-dihydroquinolin-2-yl)sulfanyl]acetamide (PubChem CID 3493003) has the molecular formula C25H27ClN4O4S2 and a molecular weight of 547.10 g/mol. Its IUPAC name is N-(2-chloro-5-piperidin-1-ylsulfonylphenyl)-2-[(3-cyano-7,7-dimethyl-5-oxo-6,8-dihydroquinolin-2-yl)sulfanyl]acetamide.

Molecular Properties

Compound NameN-(2-chloro-5-piperidin-1-ylsulfonylphenyl)-2-[(3-cyano-7,7-dimethyl-5-oxo-6,8-dihydroquinolin-2-yl)sulfanyl]acetamide
PubChem CID3493003
Molecular FormulaC25H27ClN4O4S2
Molecular Weight547.10 g/mol
Exact Mass546.12
IUPAC NameN-(2-chloro-5-piperidin-1-ylsulfonylphenyl)-2-[(3-cyano-7,7-dimethyl-5-oxo-6,8-dihydroquinolin-2-yl)sulfanyl]acetamide
SMILESCC1(C)CC(=O)c2cc(C#N)c(SCC(=O)Nc3cc(S(=O)(=O)N4CCCCC4)ccc3Cl)nc2C1
InChIInChI=1S/C25H27ClN4O4S2/c1-25(2)12-21-18(22(31)13-25)10-16(14-27)24(29-21)35-15-23(32)28-20-11-17(6-7-19(20)26)36(33,34)30-8-4-3-5-9-30/h6-7,10-11H,3-5,8-9,12-13,15H2,1-2H3,(H,28,32)
InChIKeyQFIHNXSONRKWTQ-UHFFFAOYSA-N
XLogP4.67
TPSA120.23 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500547.10
LogP ≤ 54.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-(2-chloro-5-piperidin-1-ylsulfonylphenyl)-2-[(3-cyano-7,7-dimethyl-5-oxo-6,8-dihydroquinolin-2-yl)sulfanyl]acetamide?
The IUPAC name of N-(2-chloro-5-piperidin-1-ylsulfonylphenyl)-2-[(3-cyano-7,7-dimethyl-5-oxo-6,8-dihydroquinolin-2-yl)sulfanyl]acetamide (CID 3493003) is N-(2-chloro-5-piperidin-1-ylsulfonylphenyl)-2-[(3-cyano-7,7-dimethyl-5-oxo-6,8-dihydroquinolin-2-yl)sulfanyl]acetamide.
What is the SMILES notation for N-(2-chloro-5-piperidin-1-ylsulfonylphenyl)-2-[(3-cyano-7,7-dimethyl-5-oxo-6,8-dihydroquinolin-2-yl)sulfanyl]acetamide?
The canonical SMILES for N-(2-chloro-5-piperidin-1-ylsulfonylphenyl)-2-[(3-cyano-7,7-dimethyl-5-oxo-6,8-dihydroquinolin-2-yl)sulfanyl]acetamide is CC1(C)CC(=O)c2cc(C#N)c(SCC(=O)Nc3cc(S(=O)(=O)N4CCCCC4)ccc3Cl)nc2C1.
What is the InChIKey of N-(2-chloro-5-piperidin-1-ylsulfonylphenyl)-2-[(3-cyano-7,7-dimethyl-5-oxo-6,8-dihydroquinolin-2-yl)sulfanyl]acetamide?
The InChIKey is QFIHNXSONRKWTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27ClN4O4S2/c1-25(2)12-21-18(22(31)13-25)10-16(14-27)24(29-21)35-15-23(32)28-20-11-17(6-7-19(20)26)36(33,34)30-8-4-3-5-9-30/h6-7,10-11H,3-5,8-9,12-13,15H2,1-2H3,(H,28,32).
What are the key properties of N-(2-chloro-5-piperidin-1-ylsulfonylphenyl)-2-[(3-cyano-7,7-dimethyl-5-oxo-6,8-dihydroquinolin-2-yl)sulfanyl]acetamide?
N-(2-chloro-5-piperidin-1-ylsulfonylphenyl)-2-[(3-cyano-7,7-dimethyl-5-oxo-6,8-dihydroquinolin-2-yl)sulfanyl]acetamide has a molecular weight of 547.10 g/mol, XLogP of 4.67, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-chloro-5-piperidin-1-ylsulfonylphenyl)-2-[(3-cyano-7,7-dimethyl-5-oxo-6,8-dihydroquinolin-2-yl)sulfanyl]acetamide is sourced from PubChem (CID 3493003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).