N-[4-(azepan-1-ylsulfonyl)phenyl]-8-methylquinolin-4-amine

C22H25N3O2S — CID 39853036

IUPACN-[4-(azepan-1-ylsulfonyl)phenyl]-8-methylquinolin-4-amine
SMILESCc1cccc2c(Nc3ccc(S(=O)(=O)N4CCCCCC4)cc3)ccnc12
InChIInChI=1S/C22H25N3O2S/c1-17-7-6-8-20-21(13-14-23-22(17)20)24-18-9-11-19(12-10-18)28(26,27)25-15-4-2-3-5-16-25/h6-14H,2-5,15-16H2,1H3,(H,23,24)
InChIKeySMAOWGJORAPYDS-UHFFFAOYSA-N
MW395.53 g/mol
LogP4.85
Rot. Bonds4

About N-[4-(azepan-1-ylsulfonyl)phenyl]-8-methylquinolin-4-amine

N-[4-(azepan-1-ylsulfonyl)phenyl]-8-methylquinolin-4-amine (PubChem CID 39853036) has the molecular formula C22H25N3O2S and a molecular weight of 395.53 g/mol. Its IUPAC name is N-[4-(azepan-1-ylsulfonyl)phenyl]-8-methylquinolin-4-amine.

Molecular Properties

Compound NameN-[4-(azepan-1-ylsulfonyl)phenyl]-8-methylquinolin-4-amine
PubChem CID39853036
Molecular FormulaC22H25N3O2S
Molecular Weight395.53 g/mol
Exact Mass395.17
IUPAC NameN-[4-(azepan-1-ylsulfonyl)phenyl]-8-methylquinolin-4-amine
SMILESCc1cccc2c(Nc3ccc(S(=O)(=O)N4CCCCCC4)cc3)ccnc12
InChIInChI=1S/C22H25N3O2S/c1-17-7-6-8-20-21(13-14-23-22(17)20)24-18-9-11-19(12-10-18)28(26,27)25-15-4-2-3-5-16-25/h6-14H,2-5,15-16H2,1H3,(H,23,24)
InChIKeySMAOWGJORAPYDS-UHFFFAOYSA-N
XLogP4.85
TPSA62.30 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.53
LogP ≤ 54.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

6-fluoro-N-(4-pyrrolidin-1-ylsulfonylphenyl)quinolin-4-amine
CID 39850740
4-(azepan-1-ylsulfonyl)-N-methylaniline
CID 43154646
4-(azocan-1-ylsulfonyl)-N-methylaniline
CID 43332108
2-(2,6-dimethylphenoxy)-N-(4-piperidin-1-ylsulfonylphenyl)acetamide
CID 2212028
N-(2,6-dimethylphenyl)-4-pyrrolidin-1-ylsulfonylbenzenesulfonamide
CID 8504701
2-(8-methyl-4-oxoquinazolin-3-yl)-N-(2-methyl-5-piperidin-1-ylsulfonylphenyl)acetamide
CID 24529096
N-[4-[4-(3-fluoro-2-methylphenyl)sulfonylpiperazin-1-yl]sulfonylphenyl]-7-(trifluoromethyl)quinolin-4-amine
CID 21314901
N-[4-(azepan-1-ylsulfonyl)phenyl]-8-methoxyquinoline-5-sulfonamide
CID 167755588
N-[4-(azepan-1-ylsulfonyl)phenyl]-2-methylbenzamide
CID 1010223
2-(2,3-dimethylanilino)-N-(4-piperidin-1-ylsulfonylphenyl)acetamide
CID 9080738
1-(4-methylphenyl)sulfonyl-azacycloundecane
CID 12715310
4-methyl-2-(4-pyrrolidin-1-ylsulfonylphenyl)-1H-benzimidazole
CID 103597254

Frequently Asked Questions

What is the IUPAC name of N-[4-(azepan-1-ylsulfonyl)phenyl]-8-methylquinolin-4-amine?
The IUPAC name of N-[4-(azepan-1-ylsulfonyl)phenyl]-8-methylquinolin-4-amine (CID 39853036) is N-[4-(azepan-1-ylsulfonyl)phenyl]-8-methylquinolin-4-amine.
What is the SMILES notation for N-[4-(azepan-1-ylsulfonyl)phenyl]-8-methylquinolin-4-amine?
The canonical SMILES for N-[4-(azepan-1-ylsulfonyl)phenyl]-8-methylquinolin-4-amine is Cc1cccc2c(Nc3ccc(S(=O)(=O)N4CCCCCC4)cc3)ccnc12.
What is the InChIKey of N-[4-(azepan-1-ylsulfonyl)phenyl]-8-methylquinolin-4-amine?
The InChIKey is SMAOWGJORAPYDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N3O2S/c1-17-7-6-8-20-21(13-14-23-22(17)20)24-18-9-11-19(12-10-18)28(26,27)25-15-4-2-3-5-16-25/h6-14H,2-5,15-16H2,1H3,(H,23,24).
What are the key properties of N-[4-(azepan-1-ylsulfonyl)phenyl]-8-methylquinolin-4-amine?
N-[4-(azepan-1-ylsulfonyl)phenyl]-8-methylquinolin-4-amine has a molecular weight of 395.53 g/mol, XLogP of 4.85, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(azepan-1-ylsulfonyl)phenyl]-8-methylquinolin-4-amine is sourced from PubChem (CID 39853036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).