N-[4-(azepan-1-ylsulfonyl)phenyl]-2-(4,6,8-trimethyl-2-oxoquinolin-1-yl)propanamide

C27H33N3O4S — CID 46301342

IUPACN-[4-(azepan-1-ylsulfonyl)phenyl]-2-(4,6,8-trimethyl-2-oxoquinolin-1-yl)propanamide
SMILESCc1cc(C)c2c(c1)c(C)cc(=O)n2C(C)C(=O)Nc1ccc(S(=O)(=O)N2CCCCCC2)cc1
InChIInChI=1S/C27H33N3O4S/c1-18-15-20(3)26-24(16-18)19(2)17-25(31)30(26)21(4)27(32)28-22-9-11-23(12-10-22)35(33,34)29-13-7-5-6-8-14-29/h9-12,15-17,21H,5-8,13-14H2,1-4H3,(H,28,32)
InChIKeyFMSYKIOEJOIGGN-UHFFFAOYSA-N
MW495.65 g/mol
LogP4.69
Rot. Bonds5

About N-[4-(azepan-1-ylsulfonyl)phenyl]-2-(4,6,8-trimethyl-2-oxoquinolin-1-yl)propanamide

N-[4-(azepan-1-ylsulfonyl)phenyl]-2-(4,6,8-trimethyl-2-oxoquinolin-1-yl)propanamide (PubChem CID 46301342) has the molecular formula C27H33N3O4S and a molecular weight of 495.65 g/mol. Its IUPAC name is N-[4-(azepan-1-ylsulfonyl)phenyl]-2-(4,6,8-trimethyl-2-oxoquinolin-1-yl)propanamide.

Molecular Properties

Compound NameN-[4-(azepan-1-ylsulfonyl)phenyl]-2-(4,6,8-trimethyl-2-oxoquinolin-1-yl)propanamide
PubChem CID46301342
Molecular FormulaC27H33N3O4S
Molecular Weight495.65 g/mol
Exact Mass495.22
IUPAC NameN-[4-(azepan-1-ylsulfonyl)phenyl]-2-(4,6,8-trimethyl-2-oxoquinolin-1-yl)propanamide
SMILESCc1cc(C)c2c(c1)c(C)cc(=O)n2C(C)C(=O)Nc1ccc(S(=O)(=O)N2CCCCCC2)cc1
InChIInChI=1S/C27H33N3O4S/c1-18-15-20(3)26-24(16-18)19(2)17-25(31)30(26)21(4)27(32)28-22-9-11-23(12-10-22)35(33,34)29-13-7-5-6-8-14-29/h9-12,15-17,21H,5-8,13-14H2,1-4H3,(H,28,32)
InChIKeyFMSYKIOEJOIGGN-UHFFFAOYSA-N
XLogP4.69
TPSA88.48 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.65
LogP ≤ 54.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-(4-morpholin-4-ylsulfonylphenyl)-2-(4,6,8-trimethyl-2-oxoquinolin-1-yl)propanamide
CID 46301341
2-(4,8-dimethyl-2-oxoquinolin-1-yl)-N-(4-pyrrolidin-1-ylsulfonylphenyl)propanamide
CID 46301180
N-[4-(diethylsulfamoyl)phenyl]-2-(4,6,8-trimethyl-2-oxoquinolin-1-yl)propanamide
CID 46301338
(2R)-N-[4-(azepan-1-ylsulfonyl)phenyl]-2-(2,3,5-trimethylphenoxy)propanamide
CID 30387596
2-(3,5-dimethylphenoxy)-N-(4-piperidin-1-ylsulfonylphenyl)propanamide
CID 17106280
(2R)-2-chloro-N-(4-piperidin-1-ylsulfonylphenyl)propanamide
CID 2113251
N-(4-pyrrolidin-1-ylsulfonylphenyl)-2-[(5,7,9-trimethyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]butanamide
CID 46304363
(2R)-2-piperazin-1-yl-N-(4-piperidin-1-ylsulfonylphenyl)propanamide
CID 172616564
(2R)-2-chloro-N-(4-pyrrolidin-1-ylsulfonylphenyl)propanamide
CID 2369628
(2R)-2-(2,6-dimethylphenoxy)-N-(4-pyrrolidin-1-ylsulfonylphenyl)propanamide
CID 9297404
N-[4-(azepan-1-ylsulfonyl)phenyl]-2,4-dimethylbenzamide
CID 26931358
N-[4-(diethylsulfamoyl)phenyl]-2-(4,6,8-trimethyl-2-oxoquinolin-1-yl)butanamide
CID 46301387

Frequently Asked Questions

What is the IUPAC name of N-[4-(azepan-1-ylsulfonyl)phenyl]-2-(4,6,8-trimethyl-2-oxoquinolin-1-yl)propanamide?
The IUPAC name of N-[4-(azepan-1-ylsulfonyl)phenyl]-2-(4,6,8-trimethyl-2-oxoquinolin-1-yl)propanamide (CID 46301342) is N-[4-(azepan-1-ylsulfonyl)phenyl]-2-(4,6,8-trimethyl-2-oxoquinolin-1-yl)propanamide.
What is the SMILES notation for N-[4-(azepan-1-ylsulfonyl)phenyl]-2-(4,6,8-trimethyl-2-oxoquinolin-1-yl)propanamide?
The canonical SMILES for N-[4-(azepan-1-ylsulfonyl)phenyl]-2-(4,6,8-trimethyl-2-oxoquinolin-1-yl)propanamide is Cc1cc(C)c2c(c1)c(C)cc(=O)n2C(C)C(=O)Nc1ccc(S(=O)(=O)N2CCCCCC2)cc1.
What is the InChIKey of N-[4-(azepan-1-ylsulfonyl)phenyl]-2-(4,6,8-trimethyl-2-oxoquinolin-1-yl)propanamide?
The InChIKey is FMSYKIOEJOIGGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H33N3O4S/c1-18-15-20(3)26-24(16-18)19(2)17-25(31)30(26)21(4)27(32)28-22-9-11-23(12-10-22)35(33,34)29-13-7-5-6-8-14-29/h9-12,15-17,21H,5-8,13-14H2,1-4H3,(H,28,32).
What are the key properties of N-[4-(azepan-1-ylsulfonyl)phenyl]-2-(4,6,8-trimethyl-2-oxoquinolin-1-yl)propanamide?
N-[4-(azepan-1-ylsulfonyl)phenyl]-2-(4,6,8-trimethyl-2-oxoquinolin-1-yl)propanamide has a molecular weight of 495.65 g/mol, XLogP of 4.69, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(azepan-1-ylsulfonyl)phenyl]-2-(4,6,8-trimethyl-2-oxoquinolin-1-yl)propanamide is sourced from PubChem (CID 46301342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).