5-bromo-N-[4-bromo-1-[(4-chlorophenyl)methyl]pyrazol-3-yl]thiophene-2-sulfonamide

C14H10Br2ClN3O2S2 — CID 22201841

IUPAC5-bromo-N-[4-bromo-1-[(4-chlorophenyl)methyl]pyrazol-3-yl]thiophene-2-sulfonamide
SMILESO=S(=O)(Nc1nn(Cc2ccc(Cl)cc2)cc1Br)c1ccc(Br)s1
InChIInChI=1S/C14H10Br2ClN3O2S2/c15-11-8-20(7-9-1-3-10(17)4-2-9)18-14(11)19-24(21,22)13-6-5-12(16)23-13/h1-6,8H,7H2,(H,18,19)
InChIKeyIBEHDQWGNKLVOO-UHFFFAOYSA-N
MW511.65 g/mol
LogP4.97
Rot. Bonds5

About 5-bromo-N-[4-bromo-1-[(4-chlorophenyl)methyl]pyrazol-3-yl]thiophene-2-sulfonamide

5-bromo-N-[4-bromo-1-[(4-chlorophenyl)methyl]pyrazol-3-yl]thiophene-2-sulfonamide (PubChem CID 22201841) has the molecular formula C14H10Br2ClN3O2S2 and a molecular weight of 511.65 g/mol. Its IUPAC name is 5-bromo-N-[4-bromo-1-[(4-chlorophenyl)methyl]pyrazol-3-yl]thiophene-2-sulfonamide.

Molecular Properties

Compound Name5-bromo-N-[4-bromo-1-[(4-chlorophenyl)methyl]pyrazol-3-yl]thiophene-2-sulfonamide
PubChem CID22201841
Molecular FormulaC14H10Br2ClN3O2S2
Molecular Weight511.65 g/mol
Exact Mass508.83
IUPAC Name5-bromo-N-[4-bromo-1-[(4-chlorophenyl)methyl]pyrazol-3-yl]thiophene-2-sulfonamide
SMILESO=S(=O)(Nc1nn(Cc2ccc(Cl)cc2)cc1Br)c1ccc(Br)s1
InChIInChI=1S/C14H10Br2ClN3O2S2/c15-11-8-20(7-9-1-3-10(17)4-2-9)18-14(11)19-24(21,22)13-6-5-12(16)23-13/h1-6,8H,7H2,(H,18,19)
InChIKeyIBEHDQWGNKLVOO-UHFFFAOYSA-N
XLogP4.97
TPSA63.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500511.65
LogP ≤ 54.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-bromo-N-[4-bromo-1-[(4-chlorophenyl)methyl]pyrazol-3-yl]thiophene-2-sulfonamide?
The IUPAC name of 5-bromo-N-[4-bromo-1-[(4-chlorophenyl)methyl]pyrazol-3-yl]thiophene-2-sulfonamide (CID 22201841) is 5-bromo-N-[4-bromo-1-[(4-chlorophenyl)methyl]pyrazol-3-yl]thiophene-2-sulfonamide.
What is the SMILES notation for 5-bromo-N-[4-bromo-1-[(4-chlorophenyl)methyl]pyrazol-3-yl]thiophene-2-sulfonamide?
The canonical SMILES for 5-bromo-N-[4-bromo-1-[(4-chlorophenyl)methyl]pyrazol-3-yl]thiophene-2-sulfonamide is O=S(=O)(Nc1nn(Cc2ccc(Cl)cc2)cc1Br)c1ccc(Br)s1.
What is the InChIKey of 5-bromo-N-[4-bromo-1-[(4-chlorophenyl)methyl]pyrazol-3-yl]thiophene-2-sulfonamide?
The InChIKey is IBEHDQWGNKLVOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10Br2ClN3O2S2/c15-11-8-20(7-9-1-3-10(17)4-2-9)18-14(11)19-24(21,22)13-6-5-12(16)23-13/h1-6,8H,7H2,(H,18,19).
What are the key properties of 5-bromo-N-[4-bromo-1-[(4-chlorophenyl)methyl]pyrazol-3-yl]thiophene-2-sulfonamide?
5-bromo-N-[4-bromo-1-[(4-chlorophenyl)methyl]pyrazol-3-yl]thiophene-2-sulfonamide has a molecular weight of 511.65 g/mol, XLogP of 4.97, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-N-[4-bromo-1-[(4-chlorophenyl)methyl]pyrazol-3-yl]thiophene-2-sulfonamide is sourced from PubChem (CID 22201841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).