4-fluoro-N-[3-[(8-methoxy-1,2,3,4-tetrahydronaphthalen-2-yl)methyl-methylamino]propyl]-N-methylbenzenesulfonamide

C23H31FN2O3S — CID 15057570

IUPAC4-fluoro-N-[3-[(8-methoxy-1,2,3,4-tetrahydronaphthalen-2-yl)methyl-methylamino]propyl]-N-methylbenzenesulfonamide
SMILESCOc1cccc2c1CC(CN(C)CCCN(C)S(=O)(=O)c1ccc(F)cc1)CC2
InChIInChI=1S/C23H31FN2O3S/c1-25(17-18-8-9-19-6-4-7-23(29-3)22(19)16-18)14-5-15-26(2)30(27,28)21-12-10-20(24)11-13-21/h4,6-7,10-13,18H,5,8-9,14-17H2,1-3H3
InChIKeyVCLKQCAZFOQNJY-UHFFFAOYSA-N
MW434.58 g/mol
LogP3.58
Rot. Bonds9

About 4-fluoro-N-[3-[(8-methoxy-1,2,3,4-tetrahydronaphthalen-2-yl)methyl-methylamino]propyl]-N-methylbenzenesulfonamide

4-fluoro-N-[3-[(8-methoxy-1,2,3,4-tetrahydronaphthalen-2-yl)methyl-methylamino]propyl]-N-methylbenzenesulfonamide (PubChem CID 15057570) has the molecular formula C23H31FN2O3S and a molecular weight of 434.58 g/mol. Its IUPAC name is 4-fluoro-N-[3-[(8-methoxy-1,2,3,4-tetrahydronaphthalen-2-yl)methyl-methylamino]propyl]-N-methylbenzenesulfonamide.

Molecular Properties

Compound Name4-fluoro-N-[3-[(8-methoxy-1,2,3,4-tetrahydronaphthalen-2-yl)methyl-methylamino]propyl]-N-methylbenzenesulfonamide
PubChem CID15057570
Molecular FormulaC23H31FN2O3S
Molecular Weight434.58 g/mol
Exact Mass434.20
IUPAC Name4-fluoro-N-[3-[(8-methoxy-1,2,3,4-tetrahydronaphthalen-2-yl)methyl-methylamino]propyl]-N-methylbenzenesulfonamide
SMILESCOc1cccc2c1CC(CN(C)CCCN(C)S(=O)(=O)c1ccc(F)cc1)CC2
InChIInChI=1S/C23H31FN2O3S/c1-25(17-18-8-9-19-6-4-7-23(29-3)22(19)16-18)14-5-15-26(2)30(27,28)21-12-10-20(24)11-13-21/h4,6-7,10-13,18H,5,8-9,14-17H2,1-3H3
InChIKeyVCLKQCAZFOQNJY-UHFFFAOYSA-N
XLogP3.58
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.58
LogP ≤ 53.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-fluoro-N-[3-[(8-methoxy-1,2,3,4-tetrahydronaphthalen-2-yl)methyl-methylamino]propyl]-N-methylbenzenesulfonamide?
The IUPAC name of 4-fluoro-N-[3-[(8-methoxy-1,2,3,4-tetrahydronaphthalen-2-yl)methyl-methylamino]propyl]-N-methylbenzenesulfonamide (CID 15057570) is 4-fluoro-N-[3-[(8-methoxy-1,2,3,4-tetrahydronaphthalen-2-yl)methyl-methylamino]propyl]-N-methylbenzenesulfonamide.
What is the SMILES notation for 4-fluoro-N-[3-[(8-methoxy-1,2,3,4-tetrahydronaphthalen-2-yl)methyl-methylamino]propyl]-N-methylbenzenesulfonamide?
The canonical SMILES for 4-fluoro-N-[3-[(8-methoxy-1,2,3,4-tetrahydronaphthalen-2-yl)methyl-methylamino]propyl]-N-methylbenzenesulfonamide is COc1cccc2c1CC(CN(C)CCCN(C)S(=O)(=O)c1ccc(F)cc1)CC2.
What is the InChIKey of 4-fluoro-N-[3-[(8-methoxy-1,2,3,4-tetrahydronaphthalen-2-yl)methyl-methylamino]propyl]-N-methylbenzenesulfonamide?
The InChIKey is VCLKQCAZFOQNJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H31FN2O3S/c1-25(17-18-8-9-19-6-4-7-23(29-3)22(19)16-18)14-5-15-26(2)30(27,28)21-12-10-20(24)11-13-21/h4,6-7,10-13,18H,5,8-9,14-17H2,1-3H3.
What are the key properties of 4-fluoro-N-[3-[(8-methoxy-1,2,3,4-tetrahydronaphthalen-2-yl)methyl-methylamino]propyl]-N-methylbenzenesulfonamide?
4-fluoro-N-[3-[(8-methoxy-1,2,3,4-tetrahydronaphthalen-2-yl)methyl-methylamino]propyl]-N-methylbenzenesulfonamide has a molecular weight of 434.58 g/mol, XLogP of 3.58, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-N-[3-[(8-methoxy-1,2,3,4-tetrahydronaphthalen-2-yl)methyl-methylamino]propyl]-N-methylbenzenesulfonamide is sourced from PubChem (CID 15057570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).