2-butyl-5-[3-chloro-8-phenyl-1-(1-phenylethylamino)isoquinolin-4-yl]pyridine-3-sulfonamide

C32H31ClN4O2S — CID 90423769

IUPAC2-butyl-5-[3-chloro-8-phenyl-1-(1-phenylethylamino)isoquinolin-4-yl]pyridine-3-sulfonamide
SMILESCCCCc1ncc(-c2c(Cl)nc(NC(C)c3ccccc3)c3c(-c4ccccc4)cccc23)cc1S(N)(=O)=O
InChIInChI=1S/C32H31ClN4O2S/c1-3-4-18-27-28(40(34,38)39)19-24(20-35-27)29-26-17-11-16-25(23-14-9-6-10-15-23)30(26)32(37-31(29)33)36-21(2)22-12-7-5-8-13-22/h5-17,19-21H,3-4,18H2,1-2H3,(H,36,37)(H2,34,38,39)
InChIKeyLZRRPAAZQHIDFS-UHFFFAOYSA-N
MW571.15 g/mol
LogP7.78
Rot. Bonds9

About 2-butyl-5-[3-chloro-8-phenyl-1-(1-phenylethylamino)isoquinolin-4-yl]pyridine-3-sulfonamide

2-butyl-5-[3-chloro-8-phenyl-1-(1-phenylethylamino)isoquinolin-4-yl]pyridine-3-sulfonamide (PubChem CID 90423769) has the molecular formula C32H31ClN4O2S and a molecular weight of 571.15 g/mol. Its IUPAC name is 2-butyl-5-[3-chloro-8-phenyl-1-(1-phenylethylamino)isoquinolin-4-yl]pyridine-3-sulfonamide.

Molecular Properties

Compound Name2-butyl-5-[3-chloro-8-phenyl-1-(1-phenylethylamino)isoquinolin-4-yl]pyridine-3-sulfonamide
PubChem CID90423769
Molecular FormulaC32H31ClN4O2S
Molecular Weight571.15 g/mol
Exact Mass570.19
IUPAC Name2-butyl-5-[3-chloro-8-phenyl-1-(1-phenylethylamino)isoquinolin-4-yl]pyridine-3-sulfonamide
SMILESCCCCc1ncc(-c2c(Cl)nc(NC(C)c3ccccc3)c3c(-c4ccccc4)cccc23)cc1S(N)(=O)=O
InChIInChI=1S/C32H31ClN4O2S/c1-3-4-18-27-28(40(34,38)39)19-24(20-35-27)29-26-17-11-16-25(23-14-9-6-10-15-23)30(26)32(37-31(29)33)36-21(2)22-12-7-5-8-13-22/h5-17,19-21H,3-4,18H2,1-2H3,(H,36,37)(H2,34,38,39)
InChIKeyLZRRPAAZQHIDFS-UHFFFAOYSA-N
XLogP7.78
TPSA97.97 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500571.15
LogP ≤ 57.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-butyl-5-[3-chloro-8-phenyl-1-(1-phenylethylamino)isoquinolin-4-yl]pyridine-3-sulfonamide?
The IUPAC name of 2-butyl-5-[3-chloro-8-phenyl-1-(1-phenylethylamino)isoquinolin-4-yl]pyridine-3-sulfonamide (CID 90423769) is 2-butyl-5-[3-chloro-8-phenyl-1-(1-phenylethylamino)isoquinolin-4-yl]pyridine-3-sulfonamide.
What is the SMILES notation for 2-butyl-5-[3-chloro-8-phenyl-1-(1-phenylethylamino)isoquinolin-4-yl]pyridine-3-sulfonamide?
The canonical SMILES for 2-butyl-5-[3-chloro-8-phenyl-1-(1-phenylethylamino)isoquinolin-4-yl]pyridine-3-sulfonamide is CCCCc1ncc(-c2c(Cl)nc(NC(C)c3ccccc3)c3c(-c4ccccc4)cccc23)cc1S(N)(=O)=O.
What is the InChIKey of 2-butyl-5-[3-chloro-8-phenyl-1-(1-phenylethylamino)isoquinolin-4-yl]pyridine-3-sulfonamide?
The InChIKey is LZRRPAAZQHIDFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H31ClN4O2S/c1-3-4-18-27-28(40(34,38)39)19-24(20-35-27)29-26-17-11-16-25(23-14-9-6-10-15-23)30(26)32(37-31(29)33)36-21(2)22-12-7-5-8-13-22/h5-17,19-21H,3-4,18H2,1-2H3,(H,36,37)(H2,34,38,39).
What are the key properties of 2-butyl-5-[3-chloro-8-phenyl-1-(1-phenylethylamino)isoquinolin-4-yl]pyridine-3-sulfonamide?
2-butyl-5-[3-chloro-8-phenyl-1-(1-phenylethylamino)isoquinolin-4-yl]pyridine-3-sulfonamide has a molecular weight of 571.15 g/mol, XLogP of 7.78, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-butyl-5-[3-chloro-8-phenyl-1-(1-phenylethylamino)isoquinolin-4-yl]pyridine-3-sulfonamide is sourced from PubChem (CID 90423769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).