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

C22H25FN4O2S — CID 57471324

IUPACN-[[7-amino-8-[(3-fluorophenyl)methyl]-5,6,7,8-tetrahydronaphthalen-2-yl]methyl]-1-methylpyrazole-4-sulfonamide
SMILESCn1cc(S(=O)(=O)NCc2ccc3c(c2)C(Cc2cccc(F)c2)C(N)CC3)cn1
InChIInChI=1S/C22H25FN4O2S/c1-27-14-19(13-25-27)30(28,29)26-12-16-5-6-17-7-8-22(24)21(20(17)11-16)10-15-3-2-4-18(23)9-15/h2-6,9,11,13-14,21-22,26H,7-8,10,12,24H2,1H3
InChIKeyXZGNTSNNIOOGQW-UHFFFAOYSA-N
MW428.53 g/mol
LogP2.64
Rot. Bonds6

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

N-[[7-amino-8-[(3-fluorophenyl)methyl]-5,6,7,8-tetrahydronaphthalen-2-yl]methyl]-1-methylpyrazole-4-sulfonamide (PubChem CID 57471324) has the molecular formula C22H25FN4O2S and a molecular weight of 428.53 g/mol. Its IUPAC name is N-[[7-amino-8-[(3-fluorophenyl)methyl]-5,6,7,8-tetrahydronaphthalen-2-yl]methyl]-1-methylpyrazole-4-sulfonamide.

Molecular Properties

Compound NameN-[[7-amino-8-[(3-fluorophenyl)methyl]-5,6,7,8-tetrahydronaphthalen-2-yl]methyl]-1-methylpyrazole-4-sulfonamide
PubChem CID57471324
Molecular FormulaC22H25FN4O2S
Molecular Weight428.53 g/mol
Exact Mass428.17
IUPAC NameN-[[7-amino-8-[(3-fluorophenyl)methyl]-5,6,7,8-tetrahydronaphthalen-2-yl]methyl]-1-methylpyrazole-4-sulfonamide
SMILESCn1cc(S(=O)(=O)NCc2ccc3c(c2)C(Cc2cccc(F)c2)C(N)CC3)cn1
InChIInChI=1S/C22H25FN4O2S/c1-27-14-19(13-25-27)30(28,29)26-12-16-5-6-17-7-8-22(24)21(20(17)11-16)10-15-3-2-4-18(23)9-15/h2-6,9,11,13-14,21-22,26H,7-8,10,12,24H2,1H3
InChIKeyXZGNTSNNIOOGQW-UHFFFAOYSA-N
XLogP2.64
TPSA90.01 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.53
LogP ≤ 52.64
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-[(3-fluorophenyl)methyl]-5,6,7,8-tetrahydronaphthalen-2-yl]methyl]-1-methylpyrazole-4-sulfonamide?
The IUPAC name of N-[[7-amino-8-[(3-fluorophenyl)methyl]-5,6,7,8-tetrahydronaphthalen-2-yl]methyl]-1-methylpyrazole-4-sulfonamide (CID 57471324) is N-[[7-amino-8-[(3-fluorophenyl)methyl]-5,6,7,8-tetrahydronaphthalen-2-yl]methyl]-1-methylpyrazole-4-sulfonamide.
What is the SMILES notation for N-[[7-amino-8-[(3-fluorophenyl)methyl]-5,6,7,8-tetrahydronaphthalen-2-yl]methyl]-1-methylpyrazole-4-sulfonamide?
The canonical SMILES for N-[[7-amino-8-[(3-fluorophenyl)methyl]-5,6,7,8-tetrahydronaphthalen-2-yl]methyl]-1-methylpyrazole-4-sulfonamide is Cn1cc(S(=O)(=O)NCc2ccc3c(c2)C(Cc2cccc(F)c2)C(N)CC3)cn1.
What is the InChIKey of N-[[7-amino-8-[(3-fluorophenyl)methyl]-5,6,7,8-tetrahydronaphthalen-2-yl]methyl]-1-methylpyrazole-4-sulfonamide?
The InChIKey is XZGNTSNNIOOGQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25FN4O2S/c1-27-14-19(13-25-27)30(28,29)26-12-16-5-6-17-7-8-22(24)21(20(17)11-16)10-15-3-2-4-18(23)9-15/h2-6,9,11,13-14,21-22,26H,7-8,10,12,24H2,1H3.
What are the key properties of N-[[7-amino-8-[(3-fluorophenyl)methyl]-5,6,7,8-tetrahydronaphthalen-2-yl]methyl]-1-methylpyrazole-4-sulfonamide?
N-[[7-amino-8-[(3-fluorophenyl)methyl]-5,6,7,8-tetrahydronaphthalen-2-yl]methyl]-1-methylpyrazole-4-sulfonamide has a molecular weight of 428.53 g/mol, XLogP of 2.64, 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-[(3-fluorophenyl)methyl]-5,6,7,8-tetrahydronaphthalen-2-yl]methyl]-1-methylpyrazole-4-sulfonamide is sourced from PubChem (CID 57471324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).