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

C23H26ClF3N4O2S — CID 57471329

IUPACN-[(7-amino-8-benzyl-5,6,7,8-tetrahydronaphthalen-2-yl)methyl]-1-methyl-3-(trifluoromethyl)pyrazole-4-sulfonamide;hydrochloride
SMILESCl.Cn1cc(S(=O)(=O)NCc2ccc3c(c2)C(Cc2ccccc2)C(N)CC3)c(C(F)(F)F)n1
InChIInChI=1S/C23H25F3N4O2S.ClH/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;1H
InChIKeyAYLGKZSEAIHRCG-UHFFFAOYSA-N
MW515.00 g/mol
LogP3.94
Rot. Bonds6

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

N-[(7-amino-8-benzyl-5,6,7,8-tetrahydronaphthalen-2-yl)methyl]-1-methyl-3-(trifluoromethyl)pyrazole-4-sulfonamide;hydrochloride (PubChem CID 57471329) has the molecular formula C23H26ClF3N4O2S and a molecular weight of 515.00 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;hydrochloride.

Molecular Properties

Compound NameN-[(7-amino-8-benzyl-5,6,7,8-tetrahydronaphthalen-2-yl)methyl]-1-methyl-3-(trifluoromethyl)pyrazole-4-sulfonamide;hydrochloride
PubChem CID57471329
Molecular FormulaC23H26ClF3N4O2S
Molecular Weight515.00 g/mol
Exact Mass514.14
IUPAC NameN-[(7-amino-8-benzyl-5,6,7,8-tetrahydronaphthalen-2-yl)methyl]-1-methyl-3-(trifluoromethyl)pyrazole-4-sulfonamide;hydrochloride
SMILESCl.Cn1cc(S(=O)(=O)NCc2ccc3c(c2)C(Cc2ccccc2)C(N)CC3)c(C(F)(F)F)n1
InChIInChI=1S/C23H25F3N4O2S.ClH/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;1H
InChIKeyAYLGKZSEAIHRCG-UHFFFAOYSA-N
XLogP3.94
TPSA90.01 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500515.00
LogP ≤ 53.94
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;hydrochloride?
The IUPAC name of N-[(7-amino-8-benzyl-5,6,7,8-tetrahydronaphthalen-2-yl)methyl]-1-methyl-3-(trifluoromethyl)pyrazole-4-sulfonamide;hydrochloride (CID 57471329) is N-[(7-amino-8-benzyl-5,6,7,8-tetrahydronaphthalen-2-yl)methyl]-1-methyl-3-(trifluoromethyl)pyrazole-4-sulfonamide;hydrochloride.
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;hydrochloride?
The canonical SMILES for N-[(7-amino-8-benzyl-5,6,7,8-tetrahydronaphthalen-2-yl)methyl]-1-methyl-3-(trifluoromethyl)pyrazole-4-sulfonamide;hydrochloride is Cl.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;hydrochloride?
The InChIKey is AYLGKZSEAIHRCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25F3N4O2S.ClH/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;1H.
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;hydrochloride?
N-[(7-amino-8-benzyl-5,6,7,8-tetrahydronaphthalen-2-yl)methyl]-1-methyl-3-(trifluoromethyl)pyrazole-4-sulfonamide;hydrochloride has a molecular weight of 515.00 g/mol, XLogP of 3.94, 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;hydrochloride is sourced from PubChem (CID 57471329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).