N-(benzenesulfonyl)-3-tert-butyl-1-[1-(2-methoxyphenyl)ethyl]pyrazole-5-carboxamide

C23H27N3O4S — CID 175078781

IUPACN-(benzenesulfonyl)-3-tert-butyl-1-[1-(2-methoxyphenyl)ethyl]pyrazole-5-carboxamide
SMILESCOc1ccccc1C(C)n1nc(C(C)(C)C)cc1C(=O)NS(=O)(=O)c1ccccc1
InChIInChI=1S/C23H27N3O4S/c1-16(18-13-9-10-14-20(18)30-5)26-19(15-21(24-26)23(2,3)4)22(27)25-31(28,29)17-11-7-6-8-12-17/h6-16H,1-5H3,(H,25,27)
InChIKeyICWKFEVFEUTGID-UHFFFAOYSA-N
MW441.55 g/mol
LogP3.92
Rot. Bonds6

About N-(benzenesulfonyl)-3-tert-butyl-1-[1-(2-methoxyphenyl)ethyl]pyrazole-5-carboxamide

N-(benzenesulfonyl)-3-tert-butyl-1-[1-(2-methoxyphenyl)ethyl]pyrazole-5-carboxamide (PubChem CID 175078781) has the molecular formula C23H27N3O4S and a molecular weight of 441.55 g/mol. Its IUPAC name is N-(benzenesulfonyl)-3-tert-butyl-1-[1-(2-methoxyphenyl)ethyl]pyrazole-5-carboxamide.

Molecular Properties

Compound NameN-(benzenesulfonyl)-3-tert-butyl-1-[1-(2-methoxyphenyl)ethyl]pyrazole-5-carboxamide
PubChem CID175078781
Molecular FormulaC23H27N3O4S
Molecular Weight441.55 g/mol
Exact Mass441.17
IUPAC NameN-(benzenesulfonyl)-3-tert-butyl-1-[1-(2-methoxyphenyl)ethyl]pyrazole-5-carboxamide
SMILESCOc1ccccc1C(C)n1nc(C(C)(C)C)cc1C(=O)NS(=O)(=O)c1ccccc1
InChIInChI=1S/C23H27N3O4S/c1-16(18-13-9-10-14-20(18)30-5)26-19(15-21(24-26)23(2,3)4)22(27)25-31(28,29)17-11-7-6-8-12-17/h6-16H,1-5H3,(H,25,27)
InChIKeyICWKFEVFEUTGID-UHFFFAOYSA-N
XLogP3.92
TPSA90.29 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.55
LogP ≤ 53.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-(benzenesulfonyl)-3-tert-butyl-1-[(2,4,6-trimethylphenyl)methyl]pyrazole-5-carboxamide
CID 121250562
N-(benzenesulfonyl)-2,2,3-trimethylbutanamide
CID 69481639
2-methoxy-N-(4-propan-2-ylphenyl)sulfonylbenzamide
CID 174958314
N-(benzenesulfonyl)-3-(3,4,5-trimethoxyphenyl)-1H-pyrazole-5-carboxamide
CID 171617358
N-(benzenesulfonyl)-1-[(2,6-dimethylphenyl)methyl]-3-(4-fluoro-2-methoxyphenyl)pyrazole-5-carboxamide
CID 121253642
N-(3-tert-butyl-1-phenylpyrazol-5-yl)-2-methoxybenzamide
CID 42730468
N-(3-aminophenyl)sulfonyl-3-tert-butyl-1-(naphthalen-1-ylmethyl)pyrazole-5-carboxamide
CID 121253120
N-(benzenesulfonyl)-4-oxo-3-propan-2-ylphthalazine-1-carboxamide
CID 87011272
N-(3-aminophenyl)sulfonyl-3-tert-butyl-1-[(2,6-dimethylphenyl)methyl]pyrazole-5-carboxamide
CID 121252002
methyl N-(benzenesulfonyl)carbamate
CID 676519
2-methoxy-N-(1,3,5-trimethylpyrazol-4-yl)sulfonylbenzamide
CID 47052132
3,4,5-trimethoxy-N-(3-phenylphenyl)sulfonylbenzamide
CID 91328901

Frequently Asked Questions

What is the IUPAC name of N-(benzenesulfonyl)-3-tert-butyl-1-[1-(2-methoxyphenyl)ethyl]pyrazole-5-carboxamide?
The IUPAC name of N-(benzenesulfonyl)-3-tert-butyl-1-[1-(2-methoxyphenyl)ethyl]pyrazole-5-carboxamide (CID 175078781) is N-(benzenesulfonyl)-3-tert-butyl-1-[1-(2-methoxyphenyl)ethyl]pyrazole-5-carboxamide.
What is the SMILES notation for N-(benzenesulfonyl)-3-tert-butyl-1-[1-(2-methoxyphenyl)ethyl]pyrazole-5-carboxamide?
The canonical SMILES for N-(benzenesulfonyl)-3-tert-butyl-1-[1-(2-methoxyphenyl)ethyl]pyrazole-5-carboxamide is COc1ccccc1C(C)n1nc(C(C)(C)C)cc1C(=O)NS(=O)(=O)c1ccccc1.
What is the InChIKey of N-(benzenesulfonyl)-3-tert-butyl-1-[1-(2-methoxyphenyl)ethyl]pyrazole-5-carboxamide?
The InChIKey is ICWKFEVFEUTGID-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27N3O4S/c1-16(18-13-9-10-14-20(18)30-5)26-19(15-21(24-26)23(2,3)4)22(27)25-31(28,29)17-11-7-6-8-12-17/h6-16H,1-5H3,(H,25,27).
What are the key properties of N-(benzenesulfonyl)-3-tert-butyl-1-[1-(2-methoxyphenyl)ethyl]pyrazole-5-carboxamide?
N-(benzenesulfonyl)-3-tert-butyl-1-[1-(2-methoxyphenyl)ethyl]pyrazole-5-carboxamide has a molecular weight of 441.55 g/mol, XLogP of 3.92, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(benzenesulfonyl)-3-tert-butyl-1-[1-(2-methoxyphenyl)ethyl]pyrazole-5-carboxamide is sourced from PubChem (CID 175078781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).