1-[(2,2-difluorocyclopropyl)methyl]-3-methyl-5-[6-[(4-methylsulfonylpiperazin-1-yl)methyl]-2-pyridinyl]-2λ6,1,3-benzothiadiazole 2,2-dioxide

C22H27F2N5O4S2 — CID 53380049

IUPAC1-[(2,2-difluorocyclopropyl)methyl]-3-methyl-5-[6-[(4-methylsulfonylpiperazin-1-yl)methyl]-2-pyridinyl]-2λ6,1,3-benzothiadiazole 2,2-dioxide
SMILESCN1c2cc(-c3cccc(CN4CCN(S(C)(=O)=O)CC4)n3)ccc2N(CC2CC2(F)F)S1(=O)=O
InChIInChI=1S/C22H27F2N5O4S2/c1-26-21-12-16(6-7-20(21)29(35(26,32)33)14-17-13-22(17,23)24)19-5-3-4-18(25-19)15-27-8-10-28(11-9-27)34(2,30)31/h3-7,12,17H,8-11,13-15H2,1-2H3
InChIKeyDWIAGXKDICAHTD-UHFFFAOYSA-N
MW527.62 g/mol
LogP1.98
Rot. Bonds6

About 1-[(2,2-difluorocyclopropyl)methyl]-3-methyl-5-[6-[(4-methylsulfonylpiperazin-1-yl)methyl]-2-pyridinyl]-2λ6,1,3-benzothiadiazole 2,2-dioxide

1-[(2,2-difluorocyclopropyl)methyl]-3-methyl-5-[6-[(4-methylsulfonylpiperazin-1-yl)methyl]-2-pyridinyl]-2λ6,1,3-benzothiadiazole 2,2-dioxide (PubChem CID 53380049) has the molecular formula C22H27F2N5O4S2 and a molecular weight of 527.62 g/mol. Its IUPAC name is 1-[(2,2-difluorocyclopropyl)methyl]-3-methyl-5-[6-[(4-methylsulfonylpiperazin-1-yl)methyl]-2-pyridinyl]-2λ6,1,3-benzothiadiazole 2,2-dioxide.

Molecular Properties

Compound Name1-[(2,2-difluorocyclopropyl)methyl]-3-methyl-5-[6-[(4-methylsulfonylpiperazin-1-yl)methyl]-2-pyridinyl]-2λ6,1,3-benzothiadiazole 2,2-dioxide
PubChem CID53380049
Molecular FormulaC22H27F2N5O4S2
Molecular Weight527.62 g/mol
Exact Mass527.15
IUPAC Name1-[(2,2-difluorocyclopropyl)methyl]-3-methyl-5-[6-[(4-methylsulfonylpiperazin-1-yl)methyl]-2-pyridinyl]-2λ6,1,3-benzothiadiazole 2,2-dioxide
SMILESCN1c2cc(-c3cccc(CN4CCN(S(C)(=O)=O)CC4)n3)ccc2N(CC2CC2(F)F)S1(=O)=O
InChIInChI=1S/C22H27F2N5O4S2/c1-26-21-12-16(6-7-20(21)29(35(26,32)33)14-17-13-22(17,23)24)19-5-3-4-18(25-19)15-27-8-10-28(11-9-27)34(2,30)31/h3-7,12,17H,8-11,13-15H2,1-2H3
InChIKeyDWIAGXKDICAHTD-UHFFFAOYSA-N
XLogP1.98
TPSA94.13 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500527.62
LogP ≤ 51.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 1-[(2,2-difluorocyclopropyl)methyl]-3-methyl-5-[6-[(4-methylsulfonylpiperazin-1-yl)methyl]-2-pyridinyl]-2λ6,1,3-benzothiadiazole 2,2-dioxide with MolForge

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Related Compounds

1-[4-[[6-[1-[(2,2-difluorocyclopropyl)methyl]-3-methyl-2,1,3-benzothiadiazol-5-yl]-2-pyridinyl]methyl]piperazin-1-yl]ethanone
CID 118040934
4-[[3-[1-[(2,2-difluorocyclopropyl)methyl]-3-methyl-2,2-dioxo-2λ6,1,3-benzothiadiazol-5-yl]-2-fluorophenyl]methyl]piperazine-1-carbaldehyde
CID 123410299
N-[[6-[(4-methylsulfonylpiperazin-1-yl)methyl]-2-pyridinyl]methyl]ethanamine
CID 106906497
[2-fluoro-3-[(4-methylsulfonylpiperazin-1-yl)methyl]phenyl]methanamine
CID 107113381
3-[4-[(4-methylsulfonylpiperazin-1-yl)methyl]-1,3-thiazol-2-yl]benzoic acid
CID 136550112
3-methylsulfonyl-9-(pyridin-2-ylmethyl)-3,9-diazaspiro[5.5]undecane
CID 97450340
1-[(3-ethylphenyl)methyl]-4-methylsulfonylpiperazine
CID 118549589
2-(4-methoxyphenyl)-4-[(4-methylsulfonylpiperazin-1-yl)methyl]-1,3-thiazole
CID 39721537
N-[2-(5-fluoro-1-methyl-2,2-dioxo-2λ6,1,3-benzothiadiazol-3-yl)ethyl]-1-methylsulfonylpiperidine-4-carboxamide
CID 122243957
tert-butyl 4-[[3-[1-[(2,2-difluorocyclopropyl)methyl]-2,2-dihydroxy-3-methyl-[1,2,5]thiadiazolo[3,4-b]pyridin-5-yl]-4-methylphenyl]methyl]piperazine-1-carboxylate
CID 67412146
7-[2-ethyl-4-[(4-methylsulfonylpiperazin-1-yl)methyl]phenyl]-2,2,4,4-tetrafluorotricyclo[3.3.1.03,9]nona-1(8),5(9),6-trien-3-ol
CID 139492785
6-[[6-(4-fluorophenyl)-2-pyridinyl]methyl]-2-methylsulfonyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 135946789

Frequently Asked Questions

What is the IUPAC name of 1-[(2,2-difluorocyclopropyl)methyl]-3-methyl-5-[6-[(4-methylsulfonylpiperazin-1-yl)methyl]-2-pyridinyl]-2λ6,1,3-benzothiadiazole 2,2-dioxide?
The IUPAC name of 1-[(2,2-difluorocyclopropyl)methyl]-3-methyl-5-[6-[(4-methylsulfonylpiperazin-1-yl)methyl]-2-pyridinyl]-2λ6,1,3-benzothiadiazole 2,2-dioxide (CID 53380049) is 1-[(2,2-difluorocyclopropyl)methyl]-3-methyl-5-[6-[(4-methylsulfonylpiperazin-1-yl)methyl]-2-pyridinyl]-2λ6,1,3-benzothiadiazole 2,2-dioxide.
What is the SMILES notation for 1-[(2,2-difluorocyclopropyl)methyl]-3-methyl-5-[6-[(4-methylsulfonylpiperazin-1-yl)methyl]-2-pyridinyl]-2λ6,1,3-benzothiadiazole 2,2-dioxide?
The canonical SMILES for 1-[(2,2-difluorocyclopropyl)methyl]-3-methyl-5-[6-[(4-methylsulfonylpiperazin-1-yl)methyl]-2-pyridinyl]-2λ6,1,3-benzothiadiazole 2,2-dioxide is CN1c2cc(-c3cccc(CN4CCN(S(C)(=O)=O)CC4)n3)ccc2N(CC2CC2(F)F)S1(=O)=O.
What is the InChIKey of 1-[(2,2-difluorocyclopropyl)methyl]-3-methyl-5-[6-[(4-methylsulfonylpiperazin-1-yl)methyl]-2-pyridinyl]-2λ6,1,3-benzothiadiazole 2,2-dioxide?
The InChIKey is DWIAGXKDICAHTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27F2N5O4S2/c1-26-21-12-16(6-7-20(21)29(35(26,32)33)14-17-13-22(17,23)24)19-5-3-4-18(25-19)15-27-8-10-28(11-9-27)34(2,30)31/h3-7,12,17H,8-11,13-15H2,1-2H3.
What are the key properties of 1-[(2,2-difluorocyclopropyl)methyl]-3-methyl-5-[6-[(4-methylsulfonylpiperazin-1-yl)methyl]-2-pyridinyl]-2λ6,1,3-benzothiadiazole 2,2-dioxide?
1-[(2,2-difluorocyclopropyl)methyl]-3-methyl-5-[6-[(4-methylsulfonylpiperazin-1-yl)methyl]-2-pyridinyl]-2λ6,1,3-benzothiadiazole 2,2-dioxide has a molecular weight of 527.62 g/mol, XLogP of 1.98, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2,2-difluorocyclopropyl)methyl]-3-methyl-5-[6-[(4-methylsulfonylpiperazin-1-yl)methyl]-2-pyridinyl]-2λ6,1,3-benzothiadiazole 2,2-dioxide is sourced from PubChem (CID 53380049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).