N-butyl-N-(3,4-dihydronaphthalen-1-yl)-4-methylbenzenesulfonamide

C21H25NO2S — CID 86039849

IUPACN-butyl-N-(3,4-dihydronaphthalen-1-yl)-4-methylbenzenesulfonamide
SMILESCCCCN(C1=CCCc2ccccc21)S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C21H25NO2S/c1-3-4-16-22(25(23,24)19-14-12-17(2)13-15-19)21-11-7-9-18-8-5-6-10-20(18)21/h5-6,8,10-15H,3-4,7,9,16H2,1-2H3
InChIKeyPCMATYGSSIMPIZ-UHFFFAOYSA-N
MW355.50 g/mol
LogP4.77
Rot. Bonds6

About N-butyl-N-(3,4-dihydronaphthalen-1-yl)-4-methylbenzenesulfonamide

N-butyl-N-(3,4-dihydronaphthalen-1-yl)-4-methylbenzenesulfonamide (PubChem CID 86039849) has the molecular formula C21H25NO2S and a molecular weight of 355.50 g/mol. Its IUPAC name is N-butyl-N-(3,4-dihydronaphthalen-1-yl)-4-methylbenzenesulfonamide.

Molecular Properties

Compound NameN-butyl-N-(3,4-dihydronaphthalen-1-yl)-4-methylbenzenesulfonamide
PubChem CID86039849
Molecular FormulaC21H25NO2S
Molecular Weight355.50 g/mol
Exact Mass355.16
IUPAC NameN-butyl-N-(3,4-dihydronaphthalen-1-yl)-4-methylbenzenesulfonamide
SMILESCCCCN(C1=CCCc2ccccc21)S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C21H25NO2S/c1-3-4-16-22(25(23,24)19-14-12-17(2)13-15-19)21-11-7-9-18-8-5-6-10-20(18)21/h5-6,8,10-15H,3-4,7,9,16H2,1-2H3
InChIKeyPCMATYGSSIMPIZ-UHFFFAOYSA-N
XLogP4.77
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.50
LogP ≤ 54.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of N-butyl-N-(3,4-dihydronaphthalen-1-yl)-4-methylbenzenesulfonamide?
The IUPAC name of N-butyl-N-(3,4-dihydronaphthalen-1-yl)-4-methylbenzenesulfonamide (CID 86039849) is N-butyl-N-(3,4-dihydronaphthalen-1-yl)-4-methylbenzenesulfonamide.
What is the SMILES notation for N-butyl-N-(3,4-dihydronaphthalen-1-yl)-4-methylbenzenesulfonamide?
The canonical SMILES for N-butyl-N-(3,4-dihydronaphthalen-1-yl)-4-methylbenzenesulfonamide is CCCCN(C1=CCCc2ccccc21)S(=O)(=O)c1ccc(C)cc1.
What is the InChIKey of N-butyl-N-(3,4-dihydronaphthalen-1-yl)-4-methylbenzenesulfonamide?
The InChIKey is PCMATYGSSIMPIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25NO2S/c1-3-4-16-22(25(23,24)19-14-12-17(2)13-15-19)21-11-7-9-18-8-5-6-10-20(18)21/h5-6,8,10-15H,3-4,7,9,16H2,1-2H3.
What are the key properties of N-butyl-N-(3,4-dihydronaphthalen-1-yl)-4-methylbenzenesulfonamide?
N-butyl-N-(3,4-dihydronaphthalen-1-yl)-4-methylbenzenesulfonamide has a molecular weight of 355.50 g/mol, XLogP of 4.77, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-butyl-N-(3,4-dihydronaphthalen-1-yl)-4-methylbenzenesulfonamide is sourced from PubChem (CID 86039849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).