N-[1-(3-chloro-5-propan-2-ylisoquinolin-8-yl)azetidin-3-yl]-2-methoxy-N-methylethanesulfonamide

C19H26ClN3O3S — CID 177079471

IUPACN-[1-(3-chloro-5-propan-2-ylisoquinolin-8-yl)azetidin-3-yl]-2-methoxy-N-methylethanesulfonamide
SMILESCOCCS(=O)(=O)N(C)C1CN(c2ccc(C(C)C)c3cc(Cl)ncc23)C1
InChIInChI=1S/C19H26ClN3O3S/c1-13(2)15-5-6-18(17-10-21-19(20)9-16(15)17)23-11-14(12-23)22(3)27(24,25)8-7-26-4/h5-6,9-10,13-14H,7-8,11-12H2,1-4H3
InChIKeyXCJIPJHOQXZUSO-UHFFFAOYSA-N
MW411.96 g/mol
LogP3.11
Rot. Bonds7

About N-[1-(3-chloro-5-propan-2-ylisoquinolin-8-yl)azetidin-3-yl]-2-methoxy-N-methylethanesulfonamide

N-[1-(3-chloro-5-propan-2-ylisoquinolin-8-yl)azetidin-3-yl]-2-methoxy-N-methylethanesulfonamide (PubChem CID 177079471) has the molecular formula C19H26ClN3O3S and a molecular weight of 411.96 g/mol. Its IUPAC name is N-[1-(3-chloro-5-propan-2-ylisoquinolin-8-yl)azetidin-3-yl]-2-methoxy-N-methylethanesulfonamide.

Molecular Properties

Compound NameN-[1-(3-chloro-5-propan-2-ylisoquinolin-8-yl)azetidin-3-yl]-2-methoxy-N-methylethanesulfonamide
PubChem CID177079471
Molecular FormulaC19H26ClN3O3S
Molecular Weight411.96 g/mol
Exact Mass411.14
IUPAC NameN-[1-(3-chloro-5-propan-2-ylisoquinolin-8-yl)azetidin-3-yl]-2-methoxy-N-methylethanesulfonamide
SMILESCOCCS(=O)(=O)N(C)C1CN(c2ccc(C(C)C)c3cc(Cl)ncc23)C1
InChIInChI=1S/C19H26ClN3O3S/c1-13(2)15-5-6-18(17-10-21-19(20)9-16(15)17)23-11-14(12-23)22(3)27(24,25)8-7-26-4/h5-6,9-10,13-14H,7-8,11-12H2,1-4H3
InChIKeyXCJIPJHOQXZUSO-UHFFFAOYSA-N
XLogP3.11
TPSA62.74 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.96
LogP ≤ 53.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Related Compounds

3-chloro-8-[(2R,3S)-2-methyl-3-(methylsulfonylmethyl)azetidin-1-yl]-5-propan-2-ylisoquinoline
CID 156538109
3-Chloro-5-(1-fluoropropan-2-yl)-8-[3-(methylsulfonylmethyl)azetidin-1-yl]isoquinoline
CID 156538620
3-Chloro-7-fluoro-8-[3-(methylsulfonylmethyl)azetidin-1-yl]-5-propan-2-ylisoquinoline
CID 156538828
3-Chloro-5,7-difluoro-8-[3-(methylsulfonylmethyl)azetidin-1-yl]isoquinoline
CID 156538855
2-[[(2R,3S)-1-[3-chloro-5-(trifluoromethyl)isoquinolin-8-yl]-2-methylazetidin-3-yl]methylsulfonyl]ethyl 2,2-difluoro-2-fluorosulfonylacetate
CID 156550421
3-Chloro-5-(1-fluoropropan-2-yl)-8-[3-(methylsulfanylmethyl)azetidin-1-yl]isoquinoline
CID 156802171
3-Chloro-7-fluoro-8-[3-(methylsulfanylmethyl)azetidin-1-yl]-5-propan-2-ylisoquinoline
CID 156802213
3-chloro-8-[(2R,3S)-2-methyl-3-(methylsulfonylmethyl)azetidin-1-yl]-5-(trifluoromethyl)isoquinoline
CID 165390560
N-[(2R,3S)-1-(3-chloro-6-fluoro-5-propan-2-ylisoquinolin-8-yl)-2-methylazetidin-3-yl]-N-methylmethanesulfonamide
CID 169186504
3-chloro-6-fluoro-8-[(2R,3S)-2-methyl-3-(methylsulfonylmethyl)azetidin-1-yl]-5-propan-2-ylisoquinoline
CID 169186652
3-Chloro-8-[3-(methylsulfonylmethyl)azetidin-1-yl]-5-propan-2-yl-7-(trifluoromethyl)isoquinoline
CID 170049357
N-[1-(3-chloro-5-propan-2-ylisoquinolin-8-yl)azetidin-3-yl]-1,1,1-trifluoro-N-methylmethanesulfonamide
CID 170049997

Frequently Asked Questions

What is the IUPAC name of N-[1-(3-chloro-5-propan-2-ylisoquinolin-8-yl)azetidin-3-yl]-2-methoxy-N-methylethanesulfonamide?
The IUPAC name of N-[1-(3-chloro-5-propan-2-ylisoquinolin-8-yl)azetidin-3-yl]-2-methoxy-N-methylethanesulfonamide (CID 177079471) is N-[1-(3-chloro-5-propan-2-ylisoquinolin-8-yl)azetidin-3-yl]-2-methoxy-N-methylethanesulfonamide.
What is the SMILES notation for N-[1-(3-chloro-5-propan-2-ylisoquinolin-8-yl)azetidin-3-yl]-2-methoxy-N-methylethanesulfonamide?
The canonical SMILES for N-[1-(3-chloro-5-propan-2-ylisoquinolin-8-yl)azetidin-3-yl]-2-methoxy-N-methylethanesulfonamide is COCCS(=O)(=O)N(C)C1CN(c2ccc(C(C)C)c3cc(Cl)ncc23)C1.
What is the InChIKey of N-[1-(3-chloro-5-propan-2-ylisoquinolin-8-yl)azetidin-3-yl]-2-methoxy-N-methylethanesulfonamide?
The InChIKey is XCJIPJHOQXZUSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26ClN3O3S/c1-13(2)15-5-6-18(17-10-21-19(20)9-16(15)17)23-11-14(12-23)22(3)27(24,25)8-7-26-4/h5-6,9-10,13-14H,7-8,11-12H2,1-4H3.
What are the key properties of N-[1-(3-chloro-5-propan-2-ylisoquinolin-8-yl)azetidin-3-yl]-2-methoxy-N-methylethanesulfonamide?
N-[1-(3-chloro-5-propan-2-ylisoquinolin-8-yl)azetidin-3-yl]-2-methoxy-N-methylethanesulfonamide has a molecular weight of 411.96 g/mol, XLogP of 3.11, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(3-chloro-5-propan-2-ylisoquinolin-8-yl)azetidin-3-yl]-2-methoxy-N-methylethanesulfonamide is sourced from PubChem (CID 177079471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).