3-tert-butyl-N-[1-(1,3-dimethylpyrazol-4-yl)ethyl]-4-methoxybenzenesulfonamide

C18H27N3O3S — CID 46979398

IUPAC3-tert-butyl-N-[1-(1,3-dimethylpyrazol-4-yl)ethyl]-4-methoxybenzenesulfonamide
SMILESCOc1ccc(S(=O)(=O)NC(C)c2cn(C)nc2C)cc1C(C)(C)C
InChIInChI=1S/C18H27N3O3S/c1-12-15(11-21(6)19-12)13(2)20-25(22,23)14-8-9-17(24-7)16(10-14)18(3,4)5/h8-11,13,20H,1-7H3
InChIKeyYGQSSHUOMZKTON-UHFFFAOYSA-N
MW365.50 g/mol
LogP3.07
Rot. Bonds5

About 3-tert-butyl-N-[1-(1,3-dimethylpyrazol-4-yl)ethyl]-4-methoxybenzenesulfonamide

3-tert-butyl-N-[1-(1,3-dimethylpyrazol-4-yl)ethyl]-4-methoxybenzenesulfonamide (PubChem CID 46979398) has the molecular formula C18H27N3O3S and a molecular weight of 365.50 g/mol. Its IUPAC name is 3-tert-butyl-N-[1-(1,3-dimethylpyrazol-4-yl)ethyl]-4-methoxybenzenesulfonamide.

Molecular Properties

Compound Name3-tert-butyl-N-[1-(1,3-dimethylpyrazol-4-yl)ethyl]-4-methoxybenzenesulfonamide
PubChem CID46979398
Molecular FormulaC18H27N3O3S
Molecular Weight365.50 g/mol
Exact Mass365.18
IUPAC Name3-tert-butyl-N-[1-(1,3-dimethylpyrazol-4-yl)ethyl]-4-methoxybenzenesulfonamide
SMILESCOc1ccc(S(=O)(=O)NC(C)c2cn(C)nc2C)cc1C(C)(C)C
InChIInChI=1S/C18H27N3O3S/c1-12-15(11-21(6)19-12)13(2)20-25(22,23)14-8-9-17(24-7)16(10-14)18(3,4)5/h8-11,13,20H,1-7H3
InChIKeyYGQSSHUOMZKTON-UHFFFAOYSA-N
XLogP3.07
TPSA73.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.50
LogP ≤ 53.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[1-(1,3-dimethylpyrazol-4-yl)ethyl]-3-nitrobenzenesulfonamide
CID 22208876
N-[1-(1,3-dimethylpyrazol-4-yl)ethyl]-4-(2-methylpropyl)benzenesulfonamide
CID 22208862
N-[1-(1,3-dimethylpyrazol-4-yl)ethyl]-3-fluoro-4-(4-methylpyrazol-1-yl)benzenesulfonamide
CID 126792912
3,4-dimethoxy-N-[1-(2,4,5-trimethylphenyl)ethyl]benzenesulfonamide
CID 133217933
4-tert-butyl-N-[1-(1-ethyl-3-methylpyrazol-4-yl)ethyl]benzenesulfonamide
CID 22208960
2-amino-5-chloro-N-[1-(1,3-dimethylpyrazol-4-yl)ethyl]pyridine-3-sulfonamide
CID 146091730
N-[(1R)-1-[4-(5-fluoro-2-methoxyphenyl)phenyl]ethyl]-1,3-dimethylpyrazole-4-sulfonamide
CID 24768973
N-[1-(2,5-dimethoxyphenyl)ethyl]-4-methoxy-3-propan-2-ylbenzenesulfonamide
CID 133178714
3,4-dimethoxy-N-[1-(2-methylphenyl)ethyl]benzenesulfonamide
CID 51169554
N-[(1R)-1-(2,4-dimethylphenyl)ethyl]-4-methoxy-3-methylbenzenesulfonamide
CID 28565515
N-[(1,3-dimethylpyrazol-4-yl)methyl]-3,4-dimethoxybenzenesulfonamide
CID 22209374
3-fluoro-4-methoxy-N-[1-(2-methoxyphenyl)ethyl]benzenesulfonamide
CID 133202669

Frequently Asked Questions

What is the IUPAC name of 3-tert-butyl-N-[1-(1,3-dimethylpyrazol-4-yl)ethyl]-4-methoxybenzenesulfonamide?
The IUPAC name of 3-tert-butyl-N-[1-(1,3-dimethylpyrazol-4-yl)ethyl]-4-methoxybenzenesulfonamide (CID 46979398) is 3-tert-butyl-N-[1-(1,3-dimethylpyrazol-4-yl)ethyl]-4-methoxybenzenesulfonamide.
What is the SMILES notation for 3-tert-butyl-N-[1-(1,3-dimethylpyrazol-4-yl)ethyl]-4-methoxybenzenesulfonamide?
The canonical SMILES for 3-tert-butyl-N-[1-(1,3-dimethylpyrazol-4-yl)ethyl]-4-methoxybenzenesulfonamide is COc1ccc(S(=O)(=O)NC(C)c2cn(C)nc2C)cc1C(C)(C)C.
What is the InChIKey of 3-tert-butyl-N-[1-(1,3-dimethylpyrazol-4-yl)ethyl]-4-methoxybenzenesulfonamide?
The InChIKey is YGQSSHUOMZKTON-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27N3O3S/c1-12-15(11-21(6)19-12)13(2)20-25(22,23)14-8-9-17(24-7)16(10-14)18(3,4)5/h8-11,13,20H,1-7H3.
What are the key properties of 3-tert-butyl-N-[1-(1,3-dimethylpyrazol-4-yl)ethyl]-4-methoxybenzenesulfonamide?
3-tert-butyl-N-[1-(1,3-dimethylpyrazol-4-yl)ethyl]-4-methoxybenzenesulfonamide has a molecular weight of 365.50 g/mol, XLogP of 3.07, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-tert-butyl-N-[1-(1,3-dimethylpyrazol-4-yl)ethyl]-4-methoxybenzenesulfonamide is sourced from PubChem (CID 46979398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).