N-[3-(3,4-dihydroisoquinolin-1-yl)phenyl]-5-(dimethylamino)naphthalene-1-sulfonamide

C27H25N3O2S — CID 22640535

IUPACN-[3-(3,4-dihydroisoquinolin-1-yl)phenyl]-5-(dimethylamino)naphthalene-1-sulfonamide
SMILESCN(C)c1cccc2c(S(=O)(=O)Nc3cccc(C4=NCCc5ccccc54)c3)cccc12
InChIInChI=1S/C27H25N3O2S/c1-30(2)25-14-6-13-24-23(25)12-7-15-26(24)33(31,32)29-21-10-5-9-20(18-21)27-22-11-4-3-8-19(22)16-17-28-27/h3-15,18,29H,16-17H2,1-2H3
InChIKeyCYZAVJBRPVTRPH-UHFFFAOYSA-N
MW455.58 g/mol
LogP5.10
Rot. Bonds5

About N-[3-(3,4-dihydroisoquinolin-1-yl)phenyl]-5-(dimethylamino)naphthalene-1-sulfonamide

N-[3-(3,4-dihydroisoquinolin-1-yl)phenyl]-5-(dimethylamino)naphthalene-1-sulfonamide (PubChem CID 22640535) has the molecular formula C27H25N3O2S and a molecular weight of 455.58 g/mol. Its IUPAC name is N-[3-(3,4-dihydroisoquinolin-1-yl)phenyl]-5-(dimethylamino)naphthalene-1-sulfonamide.

Molecular Properties

Compound NameN-[3-(3,4-dihydroisoquinolin-1-yl)phenyl]-5-(dimethylamino)naphthalene-1-sulfonamide
PubChem CID22640535
Molecular FormulaC27H25N3O2S
Molecular Weight455.58 g/mol
Exact Mass455.17
IUPAC NameN-[3-(3,4-dihydroisoquinolin-1-yl)phenyl]-5-(dimethylamino)naphthalene-1-sulfonamide
SMILESCN(C)c1cccc2c(S(=O)(=O)Nc3cccc(C4=NCCc5ccccc54)c3)cccc12
InChIInChI=1S/C27H25N3O2S/c1-30(2)25-14-6-13-24-23(25)12-7-15-26(24)33(31,32)29-21-10-5-9-20(18-21)27-22-11-4-3-8-19(22)16-17-28-27/h3-15,18,29H,16-17H2,1-2H3
InChIKeyCYZAVJBRPVTRPH-UHFFFAOYSA-N
XLogP5.10
TPSA61.77 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500455.58
LogP ≤ 55.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[3-(3,4-dihydroisoquinolin-1-yl)phenyl]-2,6-difluorobenzenesulfonamide
CID 22640460
3-chloro-N-[3-(7-fluoro-3,4-dihydroisoquinolin-1-yl)phenyl]-2-methylbenzenesulfonamide
CID 22640667
(E)-N-[3-(3,4-dihydroisoquinolin-1-yl)phenyl]-2-phenylethenesulfonamide
CID 22640485
5-(dimethylamino)-N-[3-(2-propan-2-yl-1,3-thiazol-4-yl)phenyl]naphthalene-1-sulfonamide
CID 168950457
CID 57189636
CID 57189636
2-chloro-N-[3-(6-chloro-3,4-dihydroisoquinolin-1-yl)phenyl]-4-fluorobenzenesulfonamide
CID 22640661
N-(3-chloro-4-formylphenyl)-5-(dimethylamino)naphthalene-1-sulfonamide
CID 142053492
N-(4-bromo-3-fluorophenyl)-5-(dimethylamino)naphthalene-1-sulfonamide
CID 4658708
N-[4-(3,4-dihydroisoquinolin-1-yl)phenyl]-2,6-difluorobenzenesulfonamide
CID 22640501
2-chloro-N-[3-(6-chloro-3,4-dihydroisoquinolin-1-yl)phenyl]-4-(trifluoromethyl)benzenesulfonamide
CID 22640570
N-(6-chloro-3-pyridinyl)-5-(dimethylamino)naphthalene-1-sulfonamide
CID 11792960
5-(dimethylamino)-N-(2-hydroxyphenyl)naphthalene-1-sulfonamide
CID 25048383

Frequently Asked Questions

What is the IUPAC name of N-[3-(3,4-dihydroisoquinolin-1-yl)phenyl]-5-(dimethylamino)naphthalene-1-sulfonamide?
The IUPAC name of N-[3-(3,4-dihydroisoquinolin-1-yl)phenyl]-5-(dimethylamino)naphthalene-1-sulfonamide (CID 22640535) is N-[3-(3,4-dihydroisoquinolin-1-yl)phenyl]-5-(dimethylamino)naphthalene-1-sulfonamide.
What is the SMILES notation for N-[3-(3,4-dihydroisoquinolin-1-yl)phenyl]-5-(dimethylamino)naphthalene-1-sulfonamide?
The canonical SMILES for N-[3-(3,4-dihydroisoquinolin-1-yl)phenyl]-5-(dimethylamino)naphthalene-1-sulfonamide is CN(C)c1cccc2c(S(=O)(=O)Nc3cccc(C4=NCCc5ccccc54)c3)cccc12.
What is the InChIKey of N-[3-(3,4-dihydroisoquinolin-1-yl)phenyl]-5-(dimethylamino)naphthalene-1-sulfonamide?
The InChIKey is CYZAVJBRPVTRPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25N3O2S/c1-30(2)25-14-6-13-24-23(25)12-7-15-26(24)33(31,32)29-21-10-5-9-20(18-21)27-22-11-4-3-8-19(22)16-17-28-27/h3-15,18,29H,16-17H2,1-2H3.
What are the key properties of N-[3-(3,4-dihydroisoquinolin-1-yl)phenyl]-5-(dimethylamino)naphthalene-1-sulfonamide?
N-[3-(3,4-dihydroisoquinolin-1-yl)phenyl]-5-(dimethylamino)naphthalene-1-sulfonamide has a molecular weight of 455.58 g/mol, XLogP of 5.10, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(3,4-dihydroisoquinolin-1-yl)phenyl]-5-(dimethylamino)naphthalene-1-sulfonamide is sourced from PubChem (CID 22640535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).