1,4-dichloro-N-[(2S)-3,3-dimethylbutan-2-yl]isoquinoline-7-sulfonamide

C15H18Cl2N2O2S — CID 54332135

IUPAC1,4-dichloro-N-[(2S)-3,3-dimethylbutan-2-yl]isoquinoline-7-sulfonamide
SMILESC[C@H](NS(=O)(=O)c1ccc2c(Cl)cnc(Cl)c2c1)C(C)(C)C
InChIInChI=1S/C15H18Cl2N2O2S/c1-9(15(2,3)4)19-22(20,21)10-5-6-11-12(7-10)14(17)18-8-13(11)16/h5-9,19H,1-4H3/t9-/m0/s1
InChIKeySZBVGCTYWCSWND-VIFPVBQESA-N
MW361.29 g/mol
LogP4.25
Rot. Bonds3

About 1,4-dichloro-N-[(2S)-3,3-dimethylbutan-2-yl]isoquinoline-7-sulfonamide

1,4-dichloro-N-[(2S)-3,3-dimethylbutan-2-yl]isoquinoline-7-sulfonamide (PubChem CID 54332135) has the molecular formula C15H18Cl2N2O2S and a molecular weight of 361.29 g/mol. Its IUPAC name is 1,4-dichloro-N-[(2S)-3,3-dimethylbutan-2-yl]isoquinoline-7-sulfonamide.

Molecular Properties

Compound Name1,4-dichloro-N-[(2S)-3,3-dimethylbutan-2-yl]isoquinoline-7-sulfonamide
PubChem CID54332135
Molecular FormulaC15H18Cl2N2O2S
Molecular Weight361.29 g/mol
Exact Mass360.05
IUPAC Name1,4-dichloro-N-[(2S)-3,3-dimethylbutan-2-yl]isoquinoline-7-sulfonamide
SMILESC[C@H](NS(=O)(=O)c1ccc2c(Cl)cnc(Cl)c2c1)C(C)(C)C
InChIInChI=1S/C15H18Cl2N2O2S/c1-9(15(2,3)4)19-22(20,21)10-5-6-11-12(7-10)14(17)18-8-13(11)16/h5-9,19H,1-4H3/t9-/m0/s1
InChIKeySZBVGCTYWCSWND-VIFPVBQESA-N
XLogP4.25
TPSA59.06 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.29
LogP ≤ 54.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

5-bromo-6-chloro-N-[(2R)-3,3-dimethylbutan-2-yl]pyridine-3-sulfonamide
CID 74224289
2-chloro-N-(3,3-dimethylbutan-2-yl)pyridine-4-sulfonamide
CID 104828022
(2S)-2-[[4-chloro-1-(diaminomethylideneamino)isoquinolin-7-yl]sulfonylamino]propanoic acid;2-[4-chloro-7-(propan-2-ylsulfamoyl)isoquinolin-1-yl]guanidine;1,4-dichloro-N-propan-2-ylisoquinoline-7-sulfonamide
CID 158586801
3,5-dichloro-N-(3,3-dimethylbutan-2-yl)benzenesulfonamide
CID 25042571
1,4-dichloro-N-(4-methyloxan-4-yl)isoquinoline-7-sulfonamide
CID 59106408
2-chloro-4-(3,3-dimethylbutan-2-ylsulfamoyl)benzenecarbothioamide
CID 104828407
6-amino-N-(3,3-dimethylbutan-2-yl)pyridine-3-sulfonamide
CID 104827316
4-chloro-N-(3,3-dimethylbutan-2-yl)-3-(ethylaminomethyl)benzenesulfonamide
CID 106079126
N-[(2R)-3,3-dimethylbutan-2-yl]-4-methylbenzenesulfonamide
CID 11637441
6-(aminomethyl)-N-(3,3-dimethylbutan-2-yl)pyridine-3-sulfonamide
CID 114613735
5-chloro-N-(3,3-dimethylbutan-2-yl)-6-(propylamino)pyridine-3-sulfonamide
CID 104829834
(2,2,2-trifluoroacetyl) (2S)-2-[[4-chloro-1-(diaminomethylideneamino)isoquinolin-7-yl]sulfonylamino]-3-methylbutanoate
CID 87992422

Frequently Asked Questions

What is the IUPAC name of 1,4-dichloro-N-[(2S)-3,3-dimethylbutan-2-yl]isoquinoline-7-sulfonamide?
The IUPAC name of 1,4-dichloro-N-[(2S)-3,3-dimethylbutan-2-yl]isoquinoline-7-sulfonamide (CID 54332135) is 1,4-dichloro-N-[(2S)-3,3-dimethylbutan-2-yl]isoquinoline-7-sulfonamide.
What is the SMILES notation for 1,4-dichloro-N-[(2S)-3,3-dimethylbutan-2-yl]isoquinoline-7-sulfonamide?
The canonical SMILES for 1,4-dichloro-N-[(2S)-3,3-dimethylbutan-2-yl]isoquinoline-7-sulfonamide is C[C@H](NS(=O)(=O)c1ccc2c(Cl)cnc(Cl)c2c1)C(C)(C)C.
What is the InChIKey of 1,4-dichloro-N-[(2S)-3,3-dimethylbutan-2-yl]isoquinoline-7-sulfonamide?
The InChIKey is SZBVGCTYWCSWND-VIFPVBQESA-N. The full InChI is InChI=1S/C15H18Cl2N2O2S/c1-9(15(2,3)4)19-22(20,21)10-5-6-11-12(7-10)14(17)18-8-13(11)16/h5-9,19H,1-4H3/t9-/m0/s1.
What are the key properties of 1,4-dichloro-N-[(2S)-3,3-dimethylbutan-2-yl]isoquinoline-7-sulfonamide?
1,4-dichloro-N-[(2S)-3,3-dimethylbutan-2-yl]isoquinoline-7-sulfonamide has a molecular weight of 361.29 g/mol, XLogP of 4.25, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,4-dichloro-N-[(2S)-3,3-dimethylbutan-2-yl]isoquinoline-7-sulfonamide is sourced from PubChem (CID 54332135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).