N-[(7-amino-8-benzyl-5,6,7,8-tetrahydronaphthalen-2-yl)methyl]-1-methyl-3-(trifluoromethyl)pyrazole-4-sulfonamide

C23H25F3N4O2S — CID 57471330

IUPACN-[(7-amino-8-benzyl-5,6,7,8-tetrahydronaphthalen-2-yl)methyl]-1-methyl-3-(trifluoromethyl)pyrazole-4-sulfonamide
SMILESCn1cc(S(=O)(=O)NCc2ccc3c(c2)C(Cc2ccccc2)C(N)CC3)c(C(F)(F)F)n1
InChIInChI=1S/C23H25F3N4O2S/c1-30-14-21(22(29-30)23(24,25)26)33(31,32)28-13-16-7-8-17-9-10-20(27)19(18(17)12-16)11-15-5-3-2-4-6-15/h2-8,12,14,19-20,28H,9-11,13,27H2,1H3
InChIKeyCZKCPJIIWXLBHD-UHFFFAOYSA-N
MW478.54 g/mol
LogP3.52
Rot. Bonds6

About N-[(7-amino-8-benzyl-5,6,7,8-tetrahydronaphthalen-2-yl)methyl]-1-methyl-3-(trifluoromethyl)pyrazole-4-sulfonamide

N-[(7-amino-8-benzyl-5,6,7,8-tetrahydronaphthalen-2-yl)methyl]-1-methyl-3-(trifluoromethyl)pyrazole-4-sulfonamide (PubChem CID 57471330) has the molecular formula C23H25F3N4O2S and a molecular weight of 478.54 g/mol. Its IUPAC name is N-[(7-amino-8-benzyl-5,6,7,8-tetrahydronaphthalen-2-yl)methyl]-1-methyl-3-(trifluoromethyl)pyrazole-4-sulfonamide.

Molecular Properties

Compound NameN-[(7-amino-8-benzyl-5,6,7,8-tetrahydronaphthalen-2-yl)methyl]-1-methyl-3-(trifluoromethyl)pyrazole-4-sulfonamide
PubChem CID57471330
Molecular FormulaC23H25F3N4O2S
Molecular Weight478.54 g/mol
Exact Mass478.17
IUPAC NameN-[(7-amino-8-benzyl-5,6,7,8-tetrahydronaphthalen-2-yl)methyl]-1-methyl-3-(trifluoromethyl)pyrazole-4-sulfonamide
SMILESCn1cc(S(=O)(=O)NCc2ccc3c(c2)C(Cc2ccccc2)C(N)CC3)c(C(F)(F)F)n1
InChIInChI=1S/C23H25F3N4O2S/c1-30-14-21(22(29-30)23(24,25)26)33(31,32)28-13-16-7-8-17-9-10-20(27)19(18(17)12-16)11-15-5-3-2-4-6-15/h2-8,12,14,19-20,28H,9-11,13,27H2,1H3
InChIKeyCZKCPJIIWXLBHD-UHFFFAOYSA-N
XLogP3.52
TPSA90.01 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.54
LogP ≤ 53.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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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]-1-methyl-3-(trifluoromethyl)pyrazole-4-sulfonamide?
The IUPAC name of N-[(7-amino-8-benzyl-5,6,7,8-tetrahydronaphthalen-2-yl)methyl]-1-methyl-3-(trifluoromethyl)pyrazole-4-sulfonamide (CID 57471330) is N-[(7-amino-8-benzyl-5,6,7,8-tetrahydronaphthalen-2-yl)methyl]-1-methyl-3-(trifluoromethyl)pyrazole-4-sulfonamide.
What is the SMILES notation for N-[(7-amino-8-benzyl-5,6,7,8-tetrahydronaphthalen-2-yl)methyl]-1-methyl-3-(trifluoromethyl)pyrazole-4-sulfonamide?
The canonical SMILES for N-[(7-amino-8-benzyl-5,6,7,8-tetrahydronaphthalen-2-yl)methyl]-1-methyl-3-(trifluoromethyl)pyrazole-4-sulfonamide is Cn1cc(S(=O)(=O)NCc2ccc3c(c2)C(Cc2ccccc2)C(N)CC3)c(C(F)(F)F)n1.
What is the InChIKey of N-[(7-amino-8-benzyl-5,6,7,8-tetrahydronaphthalen-2-yl)methyl]-1-methyl-3-(trifluoromethyl)pyrazole-4-sulfonamide?
The InChIKey is CZKCPJIIWXLBHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25F3N4O2S/c1-30-14-21(22(29-30)23(24,25)26)33(31,32)28-13-16-7-8-17-9-10-20(27)19(18(17)12-16)11-15-5-3-2-4-6-15/h2-8,12,14,19-20,28H,9-11,13,27H2,1H3.
What are the key properties of N-[(7-amino-8-benzyl-5,6,7,8-tetrahydronaphthalen-2-yl)methyl]-1-methyl-3-(trifluoromethyl)pyrazole-4-sulfonamide?
N-[(7-amino-8-benzyl-5,6,7,8-tetrahydronaphthalen-2-yl)methyl]-1-methyl-3-(trifluoromethyl)pyrazole-4-sulfonamide has a molecular weight of 478.54 g/mol, XLogP of 3.52, 6 rotatable bonds, 2 hydrogen bond donors, and 5 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]-1-methyl-3-(trifluoromethyl)pyrazole-4-sulfonamide is sourced from PubChem (CID 57471330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).