2-[4-[4-(3-methoxyphenyl)-3,5-dimethylpyrazol-1-yl]phenyl]ethyl N-(4-methylphenyl)sulfonylcarbamate

C28H29N3O5S — CID 10196161

IUPAC2-[4-[4-(3-methoxyphenyl)-3,5-dimethylpyrazol-1-yl]phenyl]ethyl N-(4-methylphenyl)sulfonylcarbamate
SMILESCOc1cccc(-c2c(C)nn(-c3ccc(CCOC(=O)NS(=O)(=O)c4ccc(C)cc4)cc3)c2C)c1
InChIInChI=1S/C28H29N3O5S/c1-19-8-14-26(15-9-19)37(33,34)30-28(32)36-17-16-22-10-12-24(13-11-22)31-21(3)27(20(2)29-31)23-6-5-7-25(18-23)35-4/h5-15,18H,16-17H2,1-4H3,(H,30,32)
InChIKeyGEHZTVDPJXGGNX-UHFFFAOYSA-N
MW519.62 g/mol
LogP5.13
Rot. Bonds8

About 2-[4-[4-(3-methoxyphenyl)-3,5-dimethylpyrazol-1-yl]phenyl]ethyl N-(4-methylphenyl)sulfonylcarbamate

2-[4-[4-(3-methoxyphenyl)-3,5-dimethylpyrazol-1-yl]phenyl]ethyl N-(4-methylphenyl)sulfonylcarbamate (PubChem CID 10196161) has the molecular formula C28H29N3O5S and a molecular weight of 519.62 g/mol. Its IUPAC name is 2-[4-[4-(3-methoxyphenyl)-3,5-dimethylpyrazol-1-yl]phenyl]ethyl N-(4-methylphenyl)sulfonylcarbamate.

Molecular Properties

Compound Name2-[4-[4-(3-methoxyphenyl)-3,5-dimethylpyrazol-1-yl]phenyl]ethyl N-(4-methylphenyl)sulfonylcarbamate
PubChem CID10196161
Molecular FormulaC28H29N3O5S
Molecular Weight519.62 g/mol
Exact Mass519.18
IUPAC Name2-[4-[4-(3-methoxyphenyl)-3,5-dimethylpyrazol-1-yl]phenyl]ethyl N-(4-methylphenyl)sulfonylcarbamate
SMILESCOc1cccc(-c2c(C)nn(-c3ccc(CCOC(=O)NS(=O)(=O)c4ccc(C)cc4)cc3)c2C)c1
InChIInChI=1S/C28H29N3O5S/c1-19-8-14-26(15-9-19)37(33,34)30-28(32)36-17-16-22-10-12-24(13-11-22)31-21(3)27(20(2)29-31)23-6-5-7-25(18-23)35-4/h5-15,18H,16-17H2,1-4H3,(H,30,32)
InChIKeyGEHZTVDPJXGGNX-UHFFFAOYSA-N
XLogP5.13
TPSA99.52 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500519.62
LogP ≤ 55.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

2-[4-(3-butyl-5-methylpyrazol-1-yl)phenyl]ethyl N-(4-methylphenyl)sulfonylcarbamate
CID 90775429
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2-[4-[3,5-dimethyl-4-(4-methylphenyl)pyrazol-1-yl]phenyl]ethyl-(4-methylphenyl)sulfonylcarbamic acid
CID 90764865
2-[4-(2-ethyl-5-methoxy-4-methylbenzimidazol-1-yl)phenyl]ethyl N-(4-methylphenyl)sulfonylcarbamate;4-methylbenzenesulfonic acid
CID 162320132
1-(3-cyanophenyl)sulfonyl-3-[2-[4-(3,5-dimethyl-4-phenylpyrazol-1-yl)phenyl]ethyl]urea
CID 22244590
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2-[4-[6-chloro-2-(1,5-dimethylpyrazol-3-yl)-5-(trifluoromethyl)benzimidazol-1-yl]phenyl]ethyl N-(4-methylphenyl)sulfonylcarbamate
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2-[4-[6-chloro-2-ethyl-5-(methoxymethyl)benzimidazol-1-yl]phenyl]ethyl N-(4-methylphenyl)sulfonylcarbamate
CID 21300433
2-[4-[6-chloro-2-pyridin-4-yl-5-(trifluoromethyl)benzimidazol-1-yl]phenyl]ethyl N-(4-methylphenyl)sulfonylcarbamate
CID 11700062
1-(4-ethylphenyl)-3,5-dimethyl-4-(3-nitrophenyl)pyrazole
CID 891821
2-[(4-methylphenoxy)carbonylamino]ethyl N-[4-(2-chloroethyl)phenyl]sulfonylcarbamate
CID 71675505
[3,5-bis(hydroxymethyl)phenyl] N-[4-[5-(4-methylphenyl)-3-(trifluoromethyl)pyrazol-1-yl]phenyl]sulfonylcarbamate
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Frequently Asked Questions

What is the IUPAC name of 2-[4-[4-(3-methoxyphenyl)-3,5-dimethylpyrazol-1-yl]phenyl]ethyl N-(4-methylphenyl)sulfonylcarbamate?
The IUPAC name of 2-[4-[4-(3-methoxyphenyl)-3,5-dimethylpyrazol-1-yl]phenyl]ethyl N-(4-methylphenyl)sulfonylcarbamate (CID 10196161) is 2-[4-[4-(3-methoxyphenyl)-3,5-dimethylpyrazol-1-yl]phenyl]ethyl N-(4-methylphenyl)sulfonylcarbamate.
What is the SMILES notation for 2-[4-[4-(3-methoxyphenyl)-3,5-dimethylpyrazol-1-yl]phenyl]ethyl N-(4-methylphenyl)sulfonylcarbamate?
The canonical SMILES for 2-[4-[4-(3-methoxyphenyl)-3,5-dimethylpyrazol-1-yl]phenyl]ethyl N-(4-methylphenyl)sulfonylcarbamate is COc1cccc(-c2c(C)nn(-c3ccc(CCOC(=O)NS(=O)(=O)c4ccc(C)cc4)cc3)c2C)c1.
What is the InChIKey of 2-[4-[4-(3-methoxyphenyl)-3,5-dimethylpyrazol-1-yl]phenyl]ethyl N-(4-methylphenyl)sulfonylcarbamate?
The InChIKey is GEHZTVDPJXGGNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29N3O5S/c1-19-8-14-26(15-9-19)37(33,34)30-28(32)36-17-16-22-10-12-24(13-11-22)31-21(3)27(20(2)29-31)23-6-5-7-25(18-23)35-4/h5-15,18H,16-17H2,1-4H3,(H,30,32).
What are the key properties of 2-[4-[4-(3-methoxyphenyl)-3,5-dimethylpyrazol-1-yl]phenyl]ethyl N-(4-methylphenyl)sulfonylcarbamate?
2-[4-[4-(3-methoxyphenyl)-3,5-dimethylpyrazol-1-yl]phenyl]ethyl N-(4-methylphenyl)sulfonylcarbamate has a molecular weight of 519.62 g/mol, XLogP of 5.13, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[4-(3-methoxyphenyl)-3,5-dimethylpyrazol-1-yl]phenyl]ethyl N-(4-methylphenyl)sulfonylcarbamate is sourced from PubChem (CID 10196161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).