N-(2,2-difluoro-1,3-benzodioxol-4-yl)-4-methyl-3-piperazin-1-ylbenzenesulfonamide

C18H19F2N3O4S — CID 56652729

IUPACN-(2,2-difluoro-1,3-benzodioxol-4-yl)-4-methyl-3-piperazin-1-ylbenzenesulfonamide
SMILESCc1ccc(S(=O)(=O)Nc2cccc3c2OC(F)(F)O3)cc1N1CCNCC1
InChIInChI=1S/C18H19F2N3O4S/c1-12-5-6-13(11-15(12)23-9-7-21-8-10-23)28(24,25)22-14-3-2-4-16-17(14)27-18(19,20)26-16/h2-6,11,21-22H,7-10H2,1H3
InChIKeyUWXWBQYOOIXMDN-UHFFFAOYSA-N
MW411.43 g/mol
LogP2.53
Rot. Bonds4

About N-(2,2-difluoro-1,3-benzodioxol-4-yl)-4-methyl-3-piperazin-1-ylbenzenesulfonamide

N-(2,2-difluoro-1,3-benzodioxol-4-yl)-4-methyl-3-piperazin-1-ylbenzenesulfonamide (PubChem CID 56652729) has the molecular formula C18H19F2N3O4S and a molecular weight of 411.43 g/mol. Its IUPAC name is N-(2,2-difluoro-1,3-benzodioxol-4-yl)-4-methyl-3-piperazin-1-ylbenzenesulfonamide.

Molecular Properties

Compound NameN-(2,2-difluoro-1,3-benzodioxol-4-yl)-4-methyl-3-piperazin-1-ylbenzenesulfonamide
PubChem CID56652729
Molecular FormulaC18H19F2N3O4S
Molecular Weight411.43 g/mol
Exact Mass411.11
IUPAC NameN-(2,2-difluoro-1,3-benzodioxol-4-yl)-4-methyl-3-piperazin-1-ylbenzenesulfonamide
SMILESCc1ccc(S(=O)(=O)Nc2cccc3c2OC(F)(F)O3)cc1N1CCNCC1
InChIInChI=1S/C18H19F2N3O4S/c1-12-5-6-13(11-15(12)23-9-7-21-8-10-23)28(24,25)22-14-3-2-4-16-17(14)27-18(19,20)26-16/h2-6,11,21-22H,7-10H2,1H3
InChIKeyUWXWBQYOOIXMDN-UHFFFAOYSA-N
XLogP2.53
TPSA79.90 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.43
LogP ≤ 52.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

2,2-difluoro-N-(4-methoxy-3-piperazin-1-ylphenyl)-1,3-benzodioxole-4-sulfonamide;hydrochloride
CID 67095157
N-[3-(methoxymethyl)phenyl]-4-methyl-3-piperazin-1-ylbenzenesulfonamide
CID 56963265
N-[3-(methoxymethyl)phenyl]-4-methyl-3-piperazin-1-ylbenzenesulfonamide;hydrochloride
CID 56963264
N-(2-tert-butylphenyl)-4-methoxy-3-piperazin-1-ylbenzenesulfonamide
CID 18354562
3-[(3,4-dimethylphenyl)sulfonylamino]-N-methyl-N-[2-(methylamino)-2-oxoethyl]-4-piperazin-1-ylbenzamide
CID 46333381
3-[(3,4-dimethylphenyl)sulfonylamino]-N-methyl-N-[2-(methylamino)-2-oxoethyl]-4-piperazin-1-ylbenzamide;2,2,2-trifluoroacetic acid
CID 146059083
3-amino-N-(3-chloro-2-methylphenyl)-4-(1,4-diazepan-1-yl)benzenesulfonamide;hydrochloride
CID 10224673
3-oxo-1-propan-2-yl-N-(2,2,3,3-tetrafluoro-1,4-benzodioxin-5-yl)-2,1-benzothiazole-5-sulfonamide
CID 71585334
3-amino-N-(2-methoxyphenyl)-4-piperazin-1-ylbenzenesulfonamide;hydrochloride
CID 22272475
3-[(3-chloro-4-methylphenyl)sulfonylamino]-N-ethyl-4-piperazin-1-ylbenzamide;2,2,2-trifluoroacetic acid
CID 146059408
3-(1,4-diazepane-1-carbonyl)-4-methyl-N-(2-methylphenyl)benzenesulfonamide
CID 119416470
tert-butyl formate;1-(2,2,3,3-tetrafluoro-1,4-benzodioxin-5-yl)piperazine
CID 175255357

Frequently Asked Questions

What is the IUPAC name of N-(2,2-difluoro-1,3-benzodioxol-4-yl)-4-methyl-3-piperazin-1-ylbenzenesulfonamide?
The IUPAC name of N-(2,2-difluoro-1,3-benzodioxol-4-yl)-4-methyl-3-piperazin-1-ylbenzenesulfonamide (CID 56652729) is N-(2,2-difluoro-1,3-benzodioxol-4-yl)-4-methyl-3-piperazin-1-ylbenzenesulfonamide.
What is the SMILES notation for N-(2,2-difluoro-1,3-benzodioxol-4-yl)-4-methyl-3-piperazin-1-ylbenzenesulfonamide?
The canonical SMILES for N-(2,2-difluoro-1,3-benzodioxol-4-yl)-4-methyl-3-piperazin-1-ylbenzenesulfonamide is Cc1ccc(S(=O)(=O)Nc2cccc3c2OC(F)(F)O3)cc1N1CCNCC1.
What is the InChIKey of N-(2,2-difluoro-1,3-benzodioxol-4-yl)-4-methyl-3-piperazin-1-ylbenzenesulfonamide?
The InChIKey is UWXWBQYOOIXMDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19F2N3O4S/c1-12-5-6-13(11-15(12)23-9-7-21-8-10-23)28(24,25)22-14-3-2-4-16-17(14)27-18(19,20)26-16/h2-6,11,21-22H,7-10H2,1H3.
What are the key properties of N-(2,2-difluoro-1,3-benzodioxol-4-yl)-4-methyl-3-piperazin-1-ylbenzenesulfonamide?
N-(2,2-difluoro-1,3-benzodioxol-4-yl)-4-methyl-3-piperazin-1-ylbenzenesulfonamide has a molecular weight of 411.43 g/mol, XLogP of 2.53, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,2-difluoro-1,3-benzodioxol-4-yl)-4-methyl-3-piperazin-1-ylbenzenesulfonamide is sourced from PubChem (CID 56652729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).