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

C16H18BrCl2N3O2S — CID 58561229

IUPAC4-bromo-2,6-dichloro-N-(cyclopropylmethyl)-N-(1,3,5-trimethylpyrazol-4-yl)benzenesulfonamide
SMILESCc1nn(C)c(C)c1N(CC1CC1)S(=O)(=O)c1c(Cl)cc(Br)cc1Cl
InChIInChI=1S/C16H18BrCl2N3O2S/c1-9-15(10(2)21(3)20-9)22(8-11-4-5-11)25(23,24)16-13(18)6-12(17)7-14(16)19/h6-7,11H,4-5,8H2,1-3H3
InChIKeyBMECBYDYFQOQNT-UHFFFAOYSA-N
MW467.22 g/mol
LogP4.71
Rot. Bonds5

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

4-bromo-2,6-dichloro-N-(cyclopropylmethyl)-N-(1,3,5-trimethylpyrazol-4-yl)benzenesulfonamide (PubChem CID 58561229) has the molecular formula C16H18BrCl2N3O2S and a molecular weight of 467.22 g/mol. Its IUPAC name is 4-bromo-2,6-dichloro-N-(cyclopropylmethyl)-N-(1,3,5-trimethylpyrazol-4-yl)benzenesulfonamide.

Molecular Properties

Compound Name4-bromo-2,6-dichloro-N-(cyclopropylmethyl)-N-(1,3,5-trimethylpyrazol-4-yl)benzenesulfonamide
PubChem CID58561229
Molecular FormulaC16H18BrCl2N3O2S
Molecular Weight467.22 g/mol
Exact Mass464.97
IUPAC Name4-bromo-2,6-dichloro-N-(cyclopropylmethyl)-N-(1,3,5-trimethylpyrazol-4-yl)benzenesulfonamide
SMILESCc1nn(C)c(C)c1N(CC1CC1)S(=O)(=O)c1c(Cl)cc(Br)cc1Cl
InChIInChI=1S/C16H18BrCl2N3O2S/c1-9-15(10(2)21(3)20-9)22(8-11-4-5-11)25(23,24)16-13(18)6-12(17)7-14(16)19/h6-7,11H,4-5,8H2,1-3H3
InChIKeyBMECBYDYFQOQNT-UHFFFAOYSA-N
XLogP4.71
TPSA55.20 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.22
LogP ≤ 54.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-bromo-2,6-dichloro-N-(cyclopropylmethyl)-N-(1,3,5-trimethylpyrazol-4-yl)benzenesulfonamide?
The IUPAC name of 4-bromo-2,6-dichloro-N-(cyclopropylmethyl)-N-(1,3,5-trimethylpyrazol-4-yl)benzenesulfonamide (CID 58561229) is 4-bromo-2,6-dichloro-N-(cyclopropylmethyl)-N-(1,3,5-trimethylpyrazol-4-yl)benzenesulfonamide.
What is the SMILES notation for 4-bromo-2,6-dichloro-N-(cyclopropylmethyl)-N-(1,3,5-trimethylpyrazol-4-yl)benzenesulfonamide?
The canonical SMILES for 4-bromo-2,6-dichloro-N-(cyclopropylmethyl)-N-(1,3,5-trimethylpyrazol-4-yl)benzenesulfonamide is Cc1nn(C)c(C)c1N(CC1CC1)S(=O)(=O)c1c(Cl)cc(Br)cc1Cl.
What is the InChIKey of 4-bromo-2,6-dichloro-N-(cyclopropylmethyl)-N-(1,3,5-trimethylpyrazol-4-yl)benzenesulfonamide?
The InChIKey is BMECBYDYFQOQNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18BrCl2N3O2S/c1-9-15(10(2)21(3)20-9)22(8-11-4-5-11)25(23,24)16-13(18)6-12(17)7-14(16)19/h6-7,11H,4-5,8H2,1-3H3.
What are the key properties of 4-bromo-2,6-dichloro-N-(cyclopropylmethyl)-N-(1,3,5-trimethylpyrazol-4-yl)benzenesulfonamide?
4-bromo-2,6-dichloro-N-(cyclopropylmethyl)-N-(1,3,5-trimethylpyrazol-4-yl)benzenesulfonamide has a molecular weight of 467.22 g/mol, XLogP of 4.71, 5 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-(cyclopropylmethyl)-N-(1,3,5-trimethylpyrazol-4-yl)benzenesulfonamide is sourced from PubChem (CID 58561229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).