N-(4-tert-butyl-2-chlorophenyl)isoquinoline-5-sulfonamide

C19H19ClN2O2S — CID 3817645

IUPACN-(4-tert-butyl-2-chlorophenyl)isoquinoline-5-sulfonamide
SMILESCC(C)(C)c1ccc(NS(=O)(=O)c2cccc3cnccc23)c(Cl)c1
InChIInChI=1S/C19H19ClN2O2S/c1-19(2,3)14-7-8-17(16(20)11-14)22-25(23,24)18-6-4-5-13-12-21-10-9-15(13)18/h4-12,22H,1-3H3
InChIKeyPUBUIAJCAXJZJE-UHFFFAOYSA-N
MW374.89 g/mol
LogP4.99
Rot. Bonds3

About N-(4-tert-butyl-2-chlorophenyl)isoquinoline-5-sulfonamide

N-(4-tert-butyl-2-chlorophenyl)isoquinoline-5-sulfonamide (PubChem CID 3817645) has the molecular formula C19H19ClN2O2S and a molecular weight of 374.89 g/mol. Its IUPAC name is N-(4-tert-butyl-2-chlorophenyl)isoquinoline-5-sulfonamide.

Molecular Properties

Compound NameN-(4-tert-butyl-2-chlorophenyl)isoquinoline-5-sulfonamide
PubChem CID3817645
Molecular FormulaC19H19ClN2O2S
Molecular Weight374.89 g/mol
Exact Mass374.09
IUPAC NameN-(4-tert-butyl-2-chlorophenyl)isoquinoline-5-sulfonamide
SMILESCC(C)(C)c1ccc(NS(=O)(=O)c2cccc3cnccc23)c(Cl)c1
InChIInChI=1S/C19H19ClN2O2S/c1-19(2,3)14-7-8-17(16(20)11-14)22-25(23,24)18-6-4-5-13-12-21-10-9-15(13)18/h4-12,22H,1-3H3
InChIKeyPUBUIAJCAXJZJE-UHFFFAOYSA-N
XLogP4.99
TPSA59.06 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.89
LogP ≤ 54.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-(6-chloro-2-pyridinyl)isoquinoline-5-sulfonamide
CID 104821384
N-(2-bromo-4-propan-2-ylphenyl)isoquinoline-5-sulfonamide
CID 3573164
N-(3-tert-butyl-1-methylpyrazol-5-yl)isoquinoline-5-sulfonamide
CID 25048684
4-tert-butyl-2-chloro-N-isoquinolin-5-ylbenzamide
CID 70931135
3-(isoquinolin-5-ylsulfonylamino)-2-methylbenzoic acid
CID 131962177
N-(4-methyl-3-pyridinyl)naphthalene-1-sulfonamide
CID 115685376
N-(3,4,5-trifluorophenyl)isoquinoline-5-sulfonamide
CID 25049723
N-[(2R)-3,3-dimethylbutan-2-yl]isoquinoline-5-sulfonamide
CID 25040448
2-hydroxy-N-isoquinolin-5-ylbenzenesulfonamide
CID 81235485
2-(isoquinolin-5-ylsulfonylamino)-2-methylpropanoic acid
CID 61263233
N-(2-aminocyclopropyl)isoquinoline-5-sulfonamide
CID 43597051
N-(3-hydroxy-2,2-dimethylpropyl)isoquinoline-5-sulfonamide
CID 115363092

Frequently Asked Questions

What is the IUPAC name of N-(4-tert-butyl-2-chlorophenyl)isoquinoline-5-sulfonamide?
The IUPAC name of N-(4-tert-butyl-2-chlorophenyl)isoquinoline-5-sulfonamide (CID 3817645) is N-(4-tert-butyl-2-chlorophenyl)isoquinoline-5-sulfonamide.
What is the SMILES notation for N-(4-tert-butyl-2-chlorophenyl)isoquinoline-5-sulfonamide?
The canonical SMILES for N-(4-tert-butyl-2-chlorophenyl)isoquinoline-5-sulfonamide is CC(C)(C)c1ccc(NS(=O)(=O)c2cccc3cnccc23)c(Cl)c1.
What is the InChIKey of N-(4-tert-butyl-2-chlorophenyl)isoquinoline-5-sulfonamide?
The InChIKey is PUBUIAJCAXJZJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19ClN2O2S/c1-19(2,3)14-7-8-17(16(20)11-14)22-25(23,24)18-6-4-5-13-12-21-10-9-15(13)18/h4-12,22H,1-3H3.
What are the key properties of N-(4-tert-butyl-2-chlorophenyl)isoquinoline-5-sulfonamide?
N-(4-tert-butyl-2-chlorophenyl)isoquinoline-5-sulfonamide has a molecular weight of 374.89 g/mol, XLogP of 4.99, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-tert-butyl-2-chlorophenyl)isoquinoline-5-sulfonamide is sourced from PubChem (CID 3817645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).