N-isoquinolin-5-yl-7-methylazecine-3-sulfinamide

C19H17N3OS — CID 145075553

IUPACN-isoquinolin-5-yl-7-methylazecine-3-sulfinamide
SMILESCc1cccncc(S(=O)Nc2cccc3cnccc23)ccc1
InChIInChI=1S/C19H17N3OS/c1-15-5-2-8-17(14-20-11-4-6-15)24(23)22-19-9-3-7-16-13-21-12-10-18(16)19/h2-14,22H,1H3/b5-2+,6-4-,8-2-,11-4-,15-5+,15-6-,17-8+,17-14+,20-11+,20-14+
InChIKeyUXALAZZBGMBITI-HZCRZUDGSA-N
MW335.43 g/mol
LogP4.20
Rot. Bonds3

About N-isoquinolin-5-yl-7-methylazecine-3-sulfinamide

N-isoquinolin-5-yl-7-methylazecine-3-sulfinamide (PubChem CID 145075553) has the molecular formula C19H17N3OS and a molecular weight of 335.43 g/mol. Its IUPAC name is N-isoquinolin-5-yl-7-methylazecine-3-sulfinamide.

Molecular Properties

Compound NameN-isoquinolin-5-yl-7-methylazecine-3-sulfinamide
PubChem CID145075553
Molecular FormulaC19H17N3OS
Molecular Weight335.43 g/mol
Exact Mass335.11
IUPAC NameN-isoquinolin-5-yl-7-methylazecine-3-sulfinamide
SMILESCc1cccncc(S(=O)Nc2cccc3cnccc23)ccc1
InChIInChI=1S/C19H17N3OS/c1-15-5-2-8-17(14-20-11-4-6-15)24(23)22-19-9-3-7-16-13-21-12-10-18(16)19/h2-14,22H,1H3/b5-2+,6-4-,8-2-,11-4-,15-5+,15-6-,17-8+,17-14+,20-11+,20-14+
InChIKeyUXALAZZBGMBITI-HZCRZUDGSA-N
XLogP4.20
TPSA54.88 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.43
LogP ≤ 54.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

5-(sulfinoamino)isoquinoline
CID 67429142
4-chloro-N-isoquinolin-8-ylbenzenesulfinamide
CID 121325457
N-methylisoquinolin-5-amine;hydrochloride
CID 135905265
3-(4-methylphenyl)sulfinylpyridine
CID 10512966
N-[(2R)-butan-2-yl]isoquinolin-5-amine
CID 93261822
N-(pyridin-3-ylmethyl)isoquinolin-5-amine
CID 43681304
2-amino-N-isoquinolin-5-yl-2-methylpropanamide
CID 61264999
N-[2-(isoquinolin-5-ylamino)-2-oxoethyl]-4-methylbenzamide
CID 29372226
1-isoquinolin-5-yl-3-[(3-methylphenyl)methyl]urea
CID 10334463
N-isoquinolin-5-yl-2-methylbenzamide
CID 110483002
2-(isoquinolin-5-ylamino)propanoic acid
CID 66172493
N,1-dimethylisoquinolin-5-amine;N-methylisoquinolin-5-amine
CID 156839455

Frequently Asked Questions

What is the IUPAC name of N-isoquinolin-5-yl-7-methylazecine-3-sulfinamide?
The IUPAC name of N-isoquinolin-5-yl-7-methylazecine-3-sulfinamide (CID 145075553) is N-isoquinolin-5-yl-7-methylazecine-3-sulfinamide.
What is the SMILES notation for N-isoquinolin-5-yl-7-methylazecine-3-sulfinamide?
The canonical SMILES for N-isoquinolin-5-yl-7-methylazecine-3-sulfinamide is Cc1cccncc(S(=O)Nc2cccc3cnccc23)ccc1.
What is the InChIKey of N-isoquinolin-5-yl-7-methylazecine-3-sulfinamide?
The InChIKey is UXALAZZBGMBITI-HZCRZUDGSA-N. The full InChI is InChI=1S/C19H17N3OS/c1-15-5-2-8-17(14-20-11-4-6-15)24(23)22-19-9-3-7-16-13-21-12-10-18(16)19/h2-14,22H,1H3/b5-2+,6-4-,8-2-,11-4-,15-5+,15-6-,17-8+,17-14+,20-11+,20-14+.
What are the key properties of N-isoquinolin-5-yl-7-methylazecine-3-sulfinamide?
N-isoquinolin-5-yl-7-methylazecine-3-sulfinamide has a molecular weight of 335.43 g/mol, XLogP of 4.20, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-isoquinolin-5-yl-7-methylazecine-3-sulfinamide is sourced from PubChem (CID 145075553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).