4-[4-bromo-2-(2-methylpyrazol-3-yl)phenoxy]-3-cyano-N-[(2,4-dimethoxyphenyl)methyl]-N-(1,3-thiazol-2-yl)benzenesulfonamide

C29H24BrN5O5S2 — CID 58042316

IUPAC4-[4-bromo-2-(2-methylpyrazol-3-yl)phenoxy]-3-cyano-N-[(2,4-dimethoxyphenyl)methyl]-N-(1,3-thiazol-2-yl)benzenesulfonamide
SMILESCOc1ccc(CN(c2nccs2)S(=O)(=O)c2ccc(Oc3ccc(Br)cc3-c3ccnn3C)c(C#N)c2)c(OC)c1
InChIInChI=1S/C29H24BrN5O5S2/c1-34-25(10-11-33-34)24-15-21(30)5-8-27(24)40-26-9-7-23(14-20(26)17-31)42(36,37)35(29-32-12-13-41-29)18-19-4-6-22(38-2)16-28(19)39-3/h4-16H,18H2,1-3H3
InChIKeyVTBTUEONSHNZAZ-UHFFFAOYSA-N
MW666.58 g/mol
LogP6.38
Rot. Bonds10

About 4-[4-bromo-2-(2-methylpyrazol-3-yl)phenoxy]-3-cyano-N-[(2,4-dimethoxyphenyl)methyl]-N-(1,3-thiazol-2-yl)benzenesulfonamide

4-[4-bromo-2-(2-methylpyrazol-3-yl)phenoxy]-3-cyano-N-[(2,4-dimethoxyphenyl)methyl]-N-(1,3-thiazol-2-yl)benzenesulfonamide (PubChem CID 58042316) has the molecular formula C29H24BrN5O5S2 and a molecular weight of 666.58 g/mol. Its IUPAC name is 4-[4-bromo-2-(2-methylpyrazol-3-yl)phenoxy]-3-cyano-N-[(2,4-dimethoxyphenyl)methyl]-N-(1,3-thiazol-2-yl)benzenesulfonamide.

Molecular Properties

Compound Name4-[4-bromo-2-(2-methylpyrazol-3-yl)phenoxy]-3-cyano-N-[(2,4-dimethoxyphenyl)methyl]-N-(1,3-thiazol-2-yl)benzenesulfonamide
PubChem CID58042316
Molecular FormulaC29H24BrN5O5S2
Molecular Weight666.58 g/mol
Exact Mass665.04
IUPAC Name4-[4-bromo-2-(2-methylpyrazol-3-yl)phenoxy]-3-cyano-N-[(2,4-dimethoxyphenyl)methyl]-N-(1,3-thiazol-2-yl)benzenesulfonamide
SMILESCOc1ccc(CN(c2nccs2)S(=O)(=O)c2ccc(Oc3ccc(Br)cc3-c3ccnn3C)c(C#N)c2)c(OC)c1
InChIInChI=1S/C29H24BrN5O5S2/c1-34-25(10-11-33-34)24-15-21(30)5-8-27(24)40-26-9-7-23(14-20(26)17-31)42(36,37)35(29-32-12-13-41-29)18-19-4-6-22(38-2)16-28(19)39-3/h4-16H,18H2,1-3H3
InChIKeyVTBTUEONSHNZAZ-UHFFFAOYSA-N
XLogP6.38
TPSA119.57 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500666.58
LogP ≤ 56.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of 4-[4-bromo-2-(2-methylpyrazol-3-yl)phenoxy]-3-cyano-N-[(2,4-dimethoxyphenyl)methyl]-N-(1,3-thiazol-2-yl)benzenesulfonamide?
The IUPAC name of 4-[4-bromo-2-(2-methylpyrazol-3-yl)phenoxy]-3-cyano-N-[(2,4-dimethoxyphenyl)methyl]-N-(1,3-thiazol-2-yl)benzenesulfonamide (CID 58042316) is 4-[4-bromo-2-(2-methylpyrazol-3-yl)phenoxy]-3-cyano-N-[(2,4-dimethoxyphenyl)methyl]-N-(1,3-thiazol-2-yl)benzenesulfonamide.
What is the SMILES notation for 4-[4-bromo-2-(2-methylpyrazol-3-yl)phenoxy]-3-cyano-N-[(2,4-dimethoxyphenyl)methyl]-N-(1,3-thiazol-2-yl)benzenesulfonamide?
The canonical SMILES for 4-[4-bromo-2-(2-methylpyrazol-3-yl)phenoxy]-3-cyano-N-[(2,4-dimethoxyphenyl)methyl]-N-(1,3-thiazol-2-yl)benzenesulfonamide is COc1ccc(CN(c2nccs2)S(=O)(=O)c2ccc(Oc3ccc(Br)cc3-c3ccnn3C)c(C#N)c2)c(OC)c1.
What is the InChIKey of 4-[4-bromo-2-(2-methylpyrazol-3-yl)phenoxy]-3-cyano-N-[(2,4-dimethoxyphenyl)methyl]-N-(1,3-thiazol-2-yl)benzenesulfonamide?
The InChIKey is VTBTUEONSHNZAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H24BrN5O5S2/c1-34-25(10-11-33-34)24-15-21(30)5-8-27(24)40-26-9-7-23(14-20(26)17-31)42(36,37)35(29-32-12-13-41-29)18-19-4-6-22(38-2)16-28(19)39-3/h4-16H,18H2,1-3H3.
What are the key properties of 4-[4-bromo-2-(2-methylpyrazol-3-yl)phenoxy]-3-cyano-N-[(2,4-dimethoxyphenyl)methyl]-N-(1,3-thiazol-2-yl)benzenesulfonamide?
4-[4-bromo-2-(2-methylpyrazol-3-yl)phenoxy]-3-cyano-N-[(2,4-dimethoxyphenyl)methyl]-N-(1,3-thiazol-2-yl)benzenesulfonamide has a molecular weight of 666.58 g/mol, XLogP of 6.38, 10 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-bromo-2-(2-methylpyrazol-3-yl)phenoxy]-3-cyano-N-[(2,4-dimethoxyphenyl)methyl]-N-(1,3-thiazol-2-yl)benzenesulfonamide is sourced from PubChem (CID 58042316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).