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

C22H26N4O2S — CID 57471318

IUPACN-[(7-amino-8-benzyl-5,6,7,8-tetrahydronaphthalen-2-yl)methyl]-1-methylpyrazole-4-sulfonamide
SMILESCn1cc(S(=O)(=O)NCc2ccc3c(c2)C(Cc2ccccc2)C(N)CC3)cn1
InChIInChI=1S/C22H26N4O2S/c1-26-15-19(14-24-26)29(27,28)25-13-17-7-8-18-9-10-22(23)21(20(18)12-17)11-16-5-3-2-4-6-16/h2-8,12,14-15,21-22,25H,9-11,13,23H2,1H3
InChIKeyMBTLBBJLNASIOJ-UHFFFAOYSA-N
MW410.54 g/mol
LogP2.50
Rot. Bonds6

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

N-[(7-amino-8-benzyl-5,6,7,8-tetrahydronaphthalen-2-yl)methyl]-1-methylpyrazole-4-sulfonamide (PubChem CID 57471318) has the molecular formula C22H26N4O2S and a molecular weight of 410.54 g/mol. Its IUPAC name is N-[(7-amino-8-benzyl-5,6,7,8-tetrahydronaphthalen-2-yl)methyl]-1-methylpyrazole-4-sulfonamide.

Molecular Properties

Compound NameN-[(7-amino-8-benzyl-5,6,7,8-tetrahydronaphthalen-2-yl)methyl]-1-methylpyrazole-4-sulfonamide
PubChem CID57471318
Molecular FormulaC22H26N4O2S
Molecular Weight410.54 g/mol
Exact Mass410.18
IUPAC NameN-[(7-amino-8-benzyl-5,6,7,8-tetrahydronaphthalen-2-yl)methyl]-1-methylpyrazole-4-sulfonamide
SMILESCn1cc(S(=O)(=O)NCc2ccc3c(c2)C(Cc2ccccc2)C(N)CC3)cn1
InChIInChI=1S/C22H26N4O2S/c1-26-15-19(14-24-26)29(27,28)25-13-17-7-8-18-9-10-22(23)21(20(18)12-17)11-16-5-3-2-4-6-16/h2-8,12,14-15,21-22,25H,9-11,13,23H2,1H3
InChIKeyMBTLBBJLNASIOJ-UHFFFAOYSA-N
XLogP2.50
TPSA90.01 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.54
LogP ≤ 52.50
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-methylpyrazole-4-sulfonamide?
The IUPAC name of N-[(7-amino-8-benzyl-5,6,7,8-tetrahydronaphthalen-2-yl)methyl]-1-methylpyrazole-4-sulfonamide (CID 57471318) is N-[(7-amino-8-benzyl-5,6,7,8-tetrahydronaphthalen-2-yl)methyl]-1-methylpyrazole-4-sulfonamide.
What is the SMILES notation for N-[(7-amino-8-benzyl-5,6,7,8-tetrahydronaphthalen-2-yl)methyl]-1-methylpyrazole-4-sulfonamide?
The canonical SMILES for N-[(7-amino-8-benzyl-5,6,7,8-tetrahydronaphthalen-2-yl)methyl]-1-methylpyrazole-4-sulfonamide is Cn1cc(S(=O)(=O)NCc2ccc3c(c2)C(Cc2ccccc2)C(N)CC3)cn1.
What is the InChIKey of N-[(7-amino-8-benzyl-5,6,7,8-tetrahydronaphthalen-2-yl)methyl]-1-methylpyrazole-4-sulfonamide?
The InChIKey is MBTLBBJLNASIOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N4O2S/c1-26-15-19(14-24-26)29(27,28)25-13-17-7-8-18-9-10-22(23)21(20(18)12-17)11-16-5-3-2-4-6-16/h2-8,12,14-15,21-22,25H,9-11,13,23H2,1H3.
What are the key properties of N-[(7-amino-8-benzyl-5,6,7,8-tetrahydronaphthalen-2-yl)methyl]-1-methylpyrazole-4-sulfonamide?
N-[(7-amino-8-benzyl-5,6,7,8-tetrahydronaphthalen-2-yl)methyl]-1-methylpyrazole-4-sulfonamide has a molecular weight of 410.54 g/mol, XLogP of 2.50, 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-methylpyrazole-4-sulfonamide is sourced from PubChem (CID 57471318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).