1-[(4-bromophenyl)methyl]-N-(furan-2-ylmethyl)-N,3,5-trimethylpyrazole-4-sulfonamide

C18H20BrN3O3S — CID 36660020

IUPAC1-[(4-bromophenyl)methyl]-N-(furan-2-ylmethyl)-N,3,5-trimethylpyrazole-4-sulfonamide
SMILESCc1nn(Cc2ccc(Br)cc2)c(C)c1S(=O)(=O)N(C)Cc1ccco1
InChIInChI=1S/C18H20BrN3O3S/c1-13-18(26(23,24)21(3)12-17-5-4-10-25-17)14(2)22(20-13)11-15-6-8-16(19)9-7-15/h4-10H,11-12H2,1-3H3
InChIKeyKICGBFYUCZEUQO-UHFFFAOYSA-N
MW438.35 g/mol
LogP3.72
Rot. Bonds6

About 1-[(4-bromophenyl)methyl]-N-(furan-2-ylmethyl)-N,3,5-trimethylpyrazole-4-sulfonamide

1-[(4-bromophenyl)methyl]-N-(furan-2-ylmethyl)-N,3,5-trimethylpyrazole-4-sulfonamide (PubChem CID 36660020) has the molecular formula C18H20BrN3O3S and a molecular weight of 438.35 g/mol. Its IUPAC name is 1-[(4-bromophenyl)methyl]-N-(furan-2-ylmethyl)-N,3,5-trimethylpyrazole-4-sulfonamide.

Molecular Properties

Compound Name1-[(4-bromophenyl)methyl]-N-(furan-2-ylmethyl)-N,3,5-trimethylpyrazole-4-sulfonamide
PubChem CID36660020
Molecular FormulaC18H20BrN3O3S
Molecular Weight438.35 g/mol
Exact Mass437.04
IUPAC Name1-[(4-bromophenyl)methyl]-N-(furan-2-ylmethyl)-N,3,5-trimethylpyrazole-4-sulfonamide
SMILESCc1nn(Cc2ccc(Br)cc2)c(C)c1S(=O)(=O)N(C)Cc1ccco1
InChIInChI=1S/C18H20BrN3O3S/c1-13-18(26(23,24)21(3)12-17-5-4-10-25-17)14(2)22(20-13)11-15-6-8-16(19)9-7-15/h4-10H,11-12H2,1-3H3
InChIKeyKICGBFYUCZEUQO-UHFFFAOYSA-N
XLogP3.72
TPSA68.34 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.35
LogP ≤ 53.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[(4-bromophenyl)methyl]-N-(furan-2-ylmethyl)-N,3,5-trimethylpyrazole-4-sulfonamide?
The IUPAC name of 1-[(4-bromophenyl)methyl]-N-(furan-2-ylmethyl)-N,3,5-trimethylpyrazole-4-sulfonamide (CID 36660020) is 1-[(4-bromophenyl)methyl]-N-(furan-2-ylmethyl)-N,3,5-trimethylpyrazole-4-sulfonamide.
What is the SMILES notation for 1-[(4-bromophenyl)methyl]-N-(furan-2-ylmethyl)-N,3,5-trimethylpyrazole-4-sulfonamide?
The canonical SMILES for 1-[(4-bromophenyl)methyl]-N-(furan-2-ylmethyl)-N,3,5-trimethylpyrazole-4-sulfonamide is Cc1nn(Cc2ccc(Br)cc2)c(C)c1S(=O)(=O)N(C)Cc1ccco1.
What is the InChIKey of 1-[(4-bromophenyl)methyl]-N-(furan-2-ylmethyl)-N,3,5-trimethylpyrazole-4-sulfonamide?
The InChIKey is KICGBFYUCZEUQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20BrN3O3S/c1-13-18(26(23,24)21(3)12-17-5-4-10-25-17)14(2)22(20-13)11-15-6-8-16(19)9-7-15/h4-10H,11-12H2,1-3H3.
What are the key properties of 1-[(4-bromophenyl)methyl]-N-(furan-2-ylmethyl)-N,3,5-trimethylpyrazole-4-sulfonamide?
1-[(4-bromophenyl)methyl]-N-(furan-2-ylmethyl)-N,3,5-trimethylpyrazole-4-sulfonamide has a molecular weight of 438.35 g/mol, XLogP of 3.72, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-bromophenyl)methyl]-N-(furan-2-ylmethyl)-N,3,5-trimethylpyrazole-4-sulfonamide is sourced from PubChem (CID 36660020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).