N-[(1-benzylpyrrol-2-yl)methyl]-1-(difluoromethyl)-5-methylpyrazole-4-sulfonamide

C17H18F2N4O2S — CID 53000375

IUPACN-[(1-benzylpyrrol-2-yl)methyl]-1-(difluoromethyl)-5-methylpyrazole-4-sulfonamide
SMILESCc1c(S(=O)(=O)NCc2cccn2Cc2ccccc2)cnn1C(F)F
InChIInChI=1S/C17H18F2N4O2S/c1-13-16(11-20-23(13)17(18)19)26(24,25)21-10-15-8-5-9-22(15)12-14-6-3-2-4-7-14/h2-9,11,17,21H,10,12H2,1H3
InChIKeyWHHUFENVFFLAEV-UHFFFAOYSA-N
MW380.42 g/mol
LogP2.91
Rot. Bonds7

About N-[(1-benzylpyrrol-2-yl)methyl]-1-(difluoromethyl)-5-methylpyrazole-4-sulfonamide

N-[(1-benzylpyrrol-2-yl)methyl]-1-(difluoromethyl)-5-methylpyrazole-4-sulfonamide (PubChem CID 53000375) has the molecular formula C17H18F2N4O2S and a molecular weight of 380.42 g/mol. Its IUPAC name is N-[(1-benzylpyrrol-2-yl)methyl]-1-(difluoromethyl)-5-methylpyrazole-4-sulfonamide.

Molecular Properties

Compound NameN-[(1-benzylpyrrol-2-yl)methyl]-1-(difluoromethyl)-5-methylpyrazole-4-sulfonamide
PubChem CID53000375
Molecular FormulaC17H18F2N4O2S
Molecular Weight380.42 g/mol
Exact Mass380.11
IUPAC NameN-[(1-benzylpyrrol-2-yl)methyl]-1-(difluoromethyl)-5-methylpyrazole-4-sulfonamide
SMILESCc1c(S(=O)(=O)NCc2cccn2Cc2ccccc2)cnn1C(F)F
InChIInChI=1S/C17H18F2N4O2S/c1-13-16(11-20-23(13)17(18)19)26(24,25)21-10-15-8-5-9-22(15)12-14-6-3-2-4-7-14/h2-9,11,17,21H,10,12H2,1H3
InChIKeyWHHUFENVFFLAEV-UHFFFAOYSA-N
XLogP2.91
TPSA68.92 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.42
LogP ≤ 52.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[(1-benzylpyrrol-2-yl)methyl]-1-(difluoromethyl)-5-methylpyrazole-4-sulfonamide?
The IUPAC name of N-[(1-benzylpyrrol-2-yl)methyl]-1-(difluoromethyl)-5-methylpyrazole-4-sulfonamide (CID 53000375) is N-[(1-benzylpyrrol-2-yl)methyl]-1-(difluoromethyl)-5-methylpyrazole-4-sulfonamide.
What is the SMILES notation for N-[(1-benzylpyrrol-2-yl)methyl]-1-(difluoromethyl)-5-methylpyrazole-4-sulfonamide?
The canonical SMILES for N-[(1-benzylpyrrol-2-yl)methyl]-1-(difluoromethyl)-5-methylpyrazole-4-sulfonamide is Cc1c(S(=O)(=O)NCc2cccn2Cc2ccccc2)cnn1C(F)F.
What is the InChIKey of N-[(1-benzylpyrrol-2-yl)methyl]-1-(difluoromethyl)-5-methylpyrazole-4-sulfonamide?
The InChIKey is WHHUFENVFFLAEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18F2N4O2S/c1-13-16(11-20-23(13)17(18)19)26(24,25)21-10-15-8-5-9-22(15)12-14-6-3-2-4-7-14/h2-9,11,17,21H,10,12H2,1H3.
What are the key properties of N-[(1-benzylpyrrol-2-yl)methyl]-1-(difluoromethyl)-5-methylpyrazole-4-sulfonamide?
N-[(1-benzylpyrrol-2-yl)methyl]-1-(difluoromethyl)-5-methylpyrazole-4-sulfonamide has a molecular weight of 380.42 g/mol, XLogP of 2.91, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1-benzylpyrrol-2-yl)methyl]-1-(difluoromethyl)-5-methylpyrazole-4-sulfonamide is sourced from PubChem (CID 53000375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).