N-(2-tert-butylphenyl)-4-methoxy-3-piperazin-1-ylbenzenesulfonamide

C21H29N3O3S — CID 18354562

IUPACN-(2-tert-butylphenyl)-4-methoxy-3-piperazin-1-ylbenzenesulfonamide
SMILESCOc1ccc(S(=O)(=O)Nc2ccccc2C(C)(C)C)cc1N1CCNCC1
InChIInChI=1S/C21H29N3O3S/c1-21(2,3)17-7-5-6-8-18(17)23-28(25,26)16-9-10-20(27-4)19(15-16)24-13-11-22-12-14-24/h5-10,15,22-23H,11-14H2,1-4H3
InChIKeyYHTRUHNONWIFEG-UHFFFAOYSA-N
MW403.55 g/mol
LogP3.20
Rot. Bonds5

About N-(2-tert-butylphenyl)-4-methoxy-3-piperazin-1-ylbenzenesulfonamide

N-(2-tert-butylphenyl)-4-methoxy-3-piperazin-1-ylbenzenesulfonamide (PubChem CID 18354562) has the molecular formula C21H29N3O3S and a molecular weight of 403.55 g/mol. Its IUPAC name is N-(2-tert-butylphenyl)-4-methoxy-3-piperazin-1-ylbenzenesulfonamide.

Molecular Properties

Compound NameN-(2-tert-butylphenyl)-4-methoxy-3-piperazin-1-ylbenzenesulfonamide
PubChem CID18354562
Molecular FormulaC21H29N3O3S
Molecular Weight403.55 g/mol
Exact Mass403.19
IUPAC NameN-(2-tert-butylphenyl)-4-methoxy-3-piperazin-1-ylbenzenesulfonamide
SMILESCOc1ccc(S(=O)(=O)Nc2ccccc2C(C)(C)C)cc1N1CCNCC1
InChIInChI=1S/C21H29N3O3S/c1-21(2,3)17-7-5-6-8-18(17)23-28(25,26)16-9-10-20(27-4)19(15-16)24-13-11-22-12-14-24/h5-10,15,22-23H,11-14H2,1-4H3
InChIKeyYHTRUHNONWIFEG-UHFFFAOYSA-N
XLogP3.20
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.55
LogP ≤ 53.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

3-amino-N-(2-methoxyphenyl)-4-piperazin-1-ylbenzenesulfonamide;hydrochloride
CID 22272475
N-(4-tert-butylcyclohexyl)-4-methoxy-3-piperazin-1-ylbenzenesulfonamide
CID 18549144
4-methoxy-N-[3-(1-methoxyethyl)phenyl]-3-piperazin-1-ylbenzenesulfonamide;hydrochloride
CID 57334668
N-[3-(difluoromethoxy)phenyl]-4-methoxy-3-piperazin-1-ylbenzenesulfonamide;hydrochloride
CID 66744407
N-[2-(7-hydroxynaphthalen-1-yl)-2-methylpropyl]-4-methoxy-3-piperazin-1-ylbenzenesulfonamide
CID 118465041
N-[5-bromo-2-(2,2-difluoroethanimidoyl)phenyl]-4-methoxy-3-piperazin-1-ylbenzenesulfonamide
CID 155371429
4-methoxy-N-[(1-naphthalen-1-ylcyclopropyl)methyl]-3-piperazin-1-ylbenzenesulfonamide
CID 118465055
N-(2-chloro-4-methoxy-5-piperazin-1-ylphenyl)-3-(difluoromethoxy)benzenesulfonamide
CID 67135896
N-(2-tert-butylphenyl)-1-methyl-2-oxo-3H-indole-5-sulfonamide
CID 113098520
N-[4-[(2-chlorophenyl)sulfamoyl]phenyl]-4-methoxy-3-(2-oxopyrrolidin-1-yl)benzenesulfonamide
CID 43904484
4-methoxy-3-(2-oxopyrrolidin-1-yl)-N-(2-phenylsulfanylphenyl)benzenesulfonamide
CID 28633920
1-(4-methoxy-3-piperazin-1-ylphenyl)sulfonylindole-3-carbonitrile
CID 118181405

Frequently Asked Questions

What is the IUPAC name of N-(2-tert-butylphenyl)-4-methoxy-3-piperazin-1-ylbenzenesulfonamide?
The IUPAC name of N-(2-tert-butylphenyl)-4-methoxy-3-piperazin-1-ylbenzenesulfonamide (CID 18354562) is N-(2-tert-butylphenyl)-4-methoxy-3-piperazin-1-ylbenzenesulfonamide.
What is the SMILES notation for N-(2-tert-butylphenyl)-4-methoxy-3-piperazin-1-ylbenzenesulfonamide?
The canonical SMILES for N-(2-tert-butylphenyl)-4-methoxy-3-piperazin-1-ylbenzenesulfonamide is COc1ccc(S(=O)(=O)Nc2ccccc2C(C)(C)C)cc1N1CCNCC1.
What is the InChIKey of N-(2-tert-butylphenyl)-4-methoxy-3-piperazin-1-ylbenzenesulfonamide?
The InChIKey is YHTRUHNONWIFEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29N3O3S/c1-21(2,3)17-7-5-6-8-18(17)23-28(25,26)16-9-10-20(27-4)19(15-16)24-13-11-22-12-14-24/h5-10,15,22-23H,11-14H2,1-4H3.
What are the key properties of N-(2-tert-butylphenyl)-4-methoxy-3-piperazin-1-ylbenzenesulfonamide?
N-(2-tert-butylphenyl)-4-methoxy-3-piperazin-1-ylbenzenesulfonamide has a molecular weight of 403.55 g/mol, XLogP of 3.20, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-tert-butylphenyl)-4-methoxy-3-piperazin-1-ylbenzenesulfonamide is sourced from PubChem (CID 18354562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).