N-[3-(4-bromo-2-methoxyphenyl)propyl]-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-2,4,6-trimethylbenzenesulfonamide

C30H34BrN3O4S — CID 166352116

IUPACN-[3-(4-bromo-2-methoxyphenyl)propyl]-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-2,4,6-trimethylbenzenesulfonamide
SMILESCOc1cc(Br)ccc1CCCN(c1c(C)n(C)n(-c2ccccc2)c1=O)S(=O)(=O)c1c(C)cc(C)cc1C
InChIInChI=1S/C30H34BrN3O4S/c1-20-17-21(2)29(22(3)18-20)39(36,37)33(16-10-11-24-14-15-25(31)19-27(24)38-6)28-23(4)32(5)34(30(28)35)26-12-8-7-9-13-26/h7-9,12-15,17-19H,10-11,16H2,1-6H3
InChIKeyXMLJOIUWDJXGJW-UHFFFAOYSA-N
MW612.59 g/mol
LogP6.01
Rot. Bonds9

About N-[3-(4-bromo-2-methoxyphenyl)propyl]-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-2,4,6-trimethylbenzenesulfonamide

N-[3-(4-bromo-2-methoxyphenyl)propyl]-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-2,4,6-trimethylbenzenesulfonamide (PubChem CID 166352116) has the molecular formula C30H34BrN3O4S and a molecular weight of 612.59 g/mol. Its IUPAC name is N-[3-(4-bromo-2-methoxyphenyl)propyl]-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-2,4,6-trimethylbenzenesulfonamide.

Molecular Properties

Compound NameN-[3-(4-bromo-2-methoxyphenyl)propyl]-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-2,4,6-trimethylbenzenesulfonamide
PubChem CID166352116
Molecular FormulaC30H34BrN3O4S
Molecular Weight612.59 g/mol
Exact Mass611.15
IUPAC NameN-[3-(4-bromo-2-methoxyphenyl)propyl]-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-2,4,6-trimethylbenzenesulfonamide
SMILESCOc1cc(Br)ccc1CCCN(c1c(C)n(C)n(-c2ccccc2)c1=O)S(=O)(=O)c1c(C)cc(C)cc1C
InChIInChI=1S/C30H34BrN3O4S/c1-20-17-21(2)29(22(3)18-20)39(36,37)33(16-10-11-24-14-15-25(31)19-27(24)38-6)28-23(4)32(5)34(30(28)35)26-12-8-7-9-13-26/h7-9,12-15,17-19H,10-11,16H2,1-6H3
InChIKeyXMLJOIUWDJXGJW-UHFFFAOYSA-N
XLogP6.01
TPSA73.54 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500612.59
LogP ≤ 56.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[3-(4-bromo-2-methoxyphenyl)propyl]-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-2,4,6-trimethylbenzenesulfonamide?
The IUPAC name of N-[3-(4-bromo-2-methoxyphenyl)propyl]-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-2,4,6-trimethylbenzenesulfonamide (CID 166352116) is N-[3-(4-bromo-2-methoxyphenyl)propyl]-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-2,4,6-trimethylbenzenesulfonamide.
What is the SMILES notation for N-[3-(4-bromo-2-methoxyphenyl)propyl]-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-2,4,6-trimethylbenzenesulfonamide?
The canonical SMILES for N-[3-(4-bromo-2-methoxyphenyl)propyl]-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-2,4,6-trimethylbenzenesulfonamide is COc1cc(Br)ccc1CCCN(c1c(C)n(C)n(-c2ccccc2)c1=O)S(=O)(=O)c1c(C)cc(C)cc1C.
What is the InChIKey of N-[3-(4-bromo-2-methoxyphenyl)propyl]-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-2,4,6-trimethylbenzenesulfonamide?
The InChIKey is XMLJOIUWDJXGJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H34BrN3O4S/c1-20-17-21(2)29(22(3)18-20)39(36,37)33(16-10-11-24-14-15-25(31)19-27(24)38-6)28-23(4)32(5)34(30(28)35)26-12-8-7-9-13-26/h7-9,12-15,17-19H,10-11,16H2,1-6H3.
What are the key properties of N-[3-(4-bromo-2-methoxyphenyl)propyl]-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-2,4,6-trimethylbenzenesulfonamide?
N-[3-(4-bromo-2-methoxyphenyl)propyl]-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-2,4,6-trimethylbenzenesulfonamide has a molecular weight of 612.59 g/mol, XLogP of 6.01, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(4-bromo-2-methoxyphenyl)propyl]-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-2,4,6-trimethylbenzenesulfonamide is sourced from PubChem (CID 166352116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).