4-bromo-2,6-dichloro-N-prop-2-ynyl-N-(1,3,5-trimethylpyrazol-4-yl)benzenesulfonamide

C15H14BrCl2N3O2S — CID 58561410

IUPAC4-bromo-2,6-dichloro-N-prop-2-ynyl-N-(1,3,5-trimethylpyrazol-4-yl)benzenesulfonamide
SMILESC#CCN(c1c(C)nn(C)c1C)S(=O)(=O)c1c(Cl)cc(Br)cc1Cl
InChIInChI=1S/C15H14BrCl2N3O2S/c1-5-6-21(14-9(2)19-20(4)10(14)3)24(22,23)15-12(17)7-11(16)8-13(15)18/h1,7-8H,6H2,2-4H3
InChIKeyOTUGWECQWMJJQN-UHFFFAOYSA-N
MW451.17 g/mol
LogP3.93
Rot. Bonds4

About 4-bromo-2,6-dichloro-N-prop-2-ynyl-N-(1,3,5-trimethylpyrazol-4-yl)benzenesulfonamide

4-bromo-2,6-dichloro-N-prop-2-ynyl-N-(1,3,5-trimethylpyrazol-4-yl)benzenesulfonamide (PubChem CID 58561410) has the molecular formula C15H14BrCl2N3O2S and a molecular weight of 451.17 g/mol. Its IUPAC name is 4-bromo-2,6-dichloro-N-prop-2-ynyl-N-(1,3,5-trimethylpyrazol-4-yl)benzenesulfonamide.

Molecular Properties

Compound Name4-bromo-2,6-dichloro-N-prop-2-ynyl-N-(1,3,5-trimethylpyrazol-4-yl)benzenesulfonamide
PubChem CID58561410
Molecular FormulaC15H14BrCl2N3O2S
Molecular Weight451.17 g/mol
Exact Mass448.94
IUPAC Name4-bromo-2,6-dichloro-N-prop-2-ynyl-N-(1,3,5-trimethylpyrazol-4-yl)benzenesulfonamide
SMILESC#CCN(c1c(C)nn(C)c1C)S(=O)(=O)c1c(Cl)cc(Br)cc1Cl
InChIInChI=1S/C15H14BrCl2N3O2S/c1-5-6-21(14-9(2)19-20(4)10(14)3)24(22,23)15-12(17)7-11(16)8-13(15)18/h1,7-8H,6H2,2-4H3
InChIKeyOTUGWECQWMJJQN-UHFFFAOYSA-N
XLogP3.93
TPSA55.20 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.17
LogP ≤ 53.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

CID 46188877
CID 46188877
CID 8933447
CID 8933447
CID 58561366
CID 58561366
CID 46179206
CID 46179206
CID 58561071
CID 58561071
CID 58561129
CID 58561129
CID 58561200
CID 58561200
CID 58561229
CID 58561229
CID 58561240
CID 58561240
CID 58561317
CID 58561317
CID 117898074
CID 117898074
CID 9115879
CID 9115879

Frequently Asked Questions

What is the IUPAC name of 4-bromo-2,6-dichloro-N-prop-2-ynyl-N-(1,3,5-trimethylpyrazol-4-yl)benzenesulfonamide?
The IUPAC name of 4-bromo-2,6-dichloro-N-prop-2-ynyl-N-(1,3,5-trimethylpyrazol-4-yl)benzenesulfonamide (CID 58561410) is 4-bromo-2,6-dichloro-N-prop-2-ynyl-N-(1,3,5-trimethylpyrazol-4-yl)benzenesulfonamide.
What is the SMILES notation for 4-bromo-2,6-dichloro-N-prop-2-ynyl-N-(1,3,5-trimethylpyrazol-4-yl)benzenesulfonamide?
The canonical SMILES for 4-bromo-2,6-dichloro-N-prop-2-ynyl-N-(1,3,5-trimethylpyrazol-4-yl)benzenesulfonamide is C#CCN(c1c(C)nn(C)c1C)S(=O)(=O)c1c(Cl)cc(Br)cc1Cl.
What is the InChIKey of 4-bromo-2,6-dichloro-N-prop-2-ynyl-N-(1,3,5-trimethylpyrazol-4-yl)benzenesulfonamide?
The InChIKey is OTUGWECQWMJJQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14BrCl2N3O2S/c1-5-6-21(14-9(2)19-20(4)10(14)3)24(22,23)15-12(17)7-11(16)8-13(15)18/h1,7-8H,6H2,2-4H3.
What are the key properties of 4-bromo-2,6-dichloro-N-prop-2-ynyl-N-(1,3,5-trimethylpyrazol-4-yl)benzenesulfonamide?
4-bromo-2,6-dichloro-N-prop-2-ynyl-N-(1,3,5-trimethylpyrazol-4-yl)benzenesulfonamide has a molecular weight of 451.17 g/mol, XLogP of 3.93, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-2,6-dichloro-N-prop-2-ynyl-N-(1,3,5-trimethylpyrazol-4-yl)benzenesulfonamide is sourced from PubChem (CID 58561410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).