N-[(7-amino-8-benzyl-5,6,7,8-tetrahydronaphthalen-2-yl)methyl]-3-methylbenzenesulfonamide

C25H28N2O2S — CID 57467295

IUPACN-[(7-amino-8-benzyl-5,6,7,8-tetrahydronaphthalen-2-yl)methyl]-3-methylbenzenesulfonamide
SMILESCc1cccc(S(=O)(=O)NCc2ccc3c(c2)C(Cc2ccccc2)C(N)CC3)c1
InChIInChI=1S/C25H28N2O2S/c1-18-6-5-9-22(14-18)30(28,29)27-17-20-10-11-21-12-13-25(26)24(23(21)16-20)15-19-7-3-2-4-8-19/h2-11,14,16,24-25,27H,12-13,15,17,26H2,1H3
InChIKeyYGXWLBBERBHMTL-UHFFFAOYSA-N
MW420.58 g/mol
LogP4.07
Rot. Bonds6

About N-[(7-amino-8-benzyl-5,6,7,8-tetrahydronaphthalen-2-yl)methyl]-3-methylbenzenesulfonamide

N-[(7-amino-8-benzyl-5,6,7,8-tetrahydronaphthalen-2-yl)methyl]-3-methylbenzenesulfonamide (PubChem CID 57467295) has the molecular formula C25H28N2O2S and a molecular weight of 420.58 g/mol. Its IUPAC name is N-[(7-amino-8-benzyl-5,6,7,8-tetrahydronaphthalen-2-yl)methyl]-3-methylbenzenesulfonamide.

Molecular Properties

Compound NameN-[(7-amino-8-benzyl-5,6,7,8-tetrahydronaphthalen-2-yl)methyl]-3-methylbenzenesulfonamide
PubChem CID57467295
Molecular FormulaC25H28N2O2S
Molecular Weight420.58 g/mol
Exact Mass420.19
IUPAC NameN-[(7-amino-8-benzyl-5,6,7,8-tetrahydronaphthalen-2-yl)methyl]-3-methylbenzenesulfonamide
SMILESCc1cccc(S(=O)(=O)NCc2ccc3c(c2)C(Cc2ccccc2)C(N)CC3)c1
InChIInChI=1S/C25H28N2O2S/c1-18-6-5-9-22(14-18)30(28,29)27-17-20-10-11-21-12-13-25(26)24(23(21)16-20)15-19-7-3-2-4-8-19/h2-11,14,16,24-25,27H,12-13,15,17,26H2,1H3
InChIKeyYGXWLBBERBHMTL-UHFFFAOYSA-N
XLogP4.07
TPSA72.19 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.58
LogP ≤ 54.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-[(7-amino-8-benzyl-5,6,7,8-tetrahydronaphthalen-2-yl)methyl]-3-methylbenzenesulfonamide?
The IUPAC name of N-[(7-amino-8-benzyl-5,6,7,8-tetrahydronaphthalen-2-yl)methyl]-3-methylbenzenesulfonamide (CID 57467295) is N-[(7-amino-8-benzyl-5,6,7,8-tetrahydronaphthalen-2-yl)methyl]-3-methylbenzenesulfonamide.
What is the SMILES notation for N-[(7-amino-8-benzyl-5,6,7,8-tetrahydronaphthalen-2-yl)methyl]-3-methylbenzenesulfonamide?
The canonical SMILES for N-[(7-amino-8-benzyl-5,6,7,8-tetrahydronaphthalen-2-yl)methyl]-3-methylbenzenesulfonamide is Cc1cccc(S(=O)(=O)NCc2ccc3c(c2)C(Cc2ccccc2)C(N)CC3)c1.
What is the InChIKey of N-[(7-amino-8-benzyl-5,6,7,8-tetrahydronaphthalen-2-yl)methyl]-3-methylbenzenesulfonamide?
The InChIKey is YGXWLBBERBHMTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28N2O2S/c1-18-6-5-9-22(14-18)30(28,29)27-17-20-10-11-21-12-13-25(26)24(23(21)16-20)15-19-7-3-2-4-8-19/h2-11,14,16,24-25,27H,12-13,15,17,26H2,1H3.
What are the key properties of N-[(7-amino-8-benzyl-5,6,7,8-tetrahydronaphthalen-2-yl)methyl]-3-methylbenzenesulfonamide?
N-[(7-amino-8-benzyl-5,6,7,8-tetrahydronaphthalen-2-yl)methyl]-3-methylbenzenesulfonamide has a molecular weight of 420.58 g/mol, XLogP of 4.07, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(7-amino-8-benzyl-5,6,7,8-tetrahydronaphthalen-2-yl)methyl]-3-methylbenzenesulfonamide is sourced from PubChem (CID 57467295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).