N-(2,2-difluoro-1,3-benzodioxol-5-yl)-3-(4-methylpiperazin-1-yl)sulfonylbenzamide

C19H19F2N3O5S — CID 18272693

IUPACN-(2,2-difluoro-1,3-benzodioxol-5-yl)-3-(4-methylpiperazin-1-yl)sulfonylbenzamide
SMILESCN1CCN(S(=O)(=O)c2cccc(C(=O)Nc3ccc4c(c3)OC(F)(F)O4)c2)CC1
InChIInChI=1S/C19H19F2N3O5S/c1-23-7-9-24(10-8-23)30(26,27)15-4-2-3-13(11-15)18(25)22-14-5-6-16-17(12-14)29-19(20,21)28-16/h2-6,11-12H,7-10H2,1H3,(H,22,25)
InChIKeyQVVBXMRYBMXIGD-UHFFFAOYSA-N
MW439.44 g/mol
LogP2.20
Rot. Bonds4

About N-(2,2-difluoro-1,3-benzodioxol-5-yl)-3-(4-methylpiperazin-1-yl)sulfonylbenzamide

N-(2,2-difluoro-1,3-benzodioxol-5-yl)-3-(4-methylpiperazin-1-yl)sulfonylbenzamide (PubChem CID 18272693) has the molecular formula C19H19F2N3O5S and a molecular weight of 439.44 g/mol. Its IUPAC name is N-(2,2-difluoro-1,3-benzodioxol-5-yl)-3-(4-methylpiperazin-1-yl)sulfonylbenzamide.

Molecular Properties

Compound NameN-(2,2-difluoro-1,3-benzodioxol-5-yl)-3-(4-methylpiperazin-1-yl)sulfonylbenzamide
PubChem CID18272693
Molecular FormulaC19H19F2N3O5S
Molecular Weight439.44 g/mol
Exact Mass439.10
IUPAC NameN-(2,2-difluoro-1,3-benzodioxol-5-yl)-3-(4-methylpiperazin-1-yl)sulfonylbenzamide
SMILESCN1CCN(S(=O)(=O)c2cccc(C(=O)Nc3ccc4c(c3)OC(F)(F)O4)c2)CC1
InChIInChI=1S/C19H19F2N3O5S/c1-23-7-9-24(10-8-23)30(26,27)15-4-2-3-13(11-15)18(25)22-14-5-6-16-17(12-14)29-19(20,21)28-16/h2-6,11-12H,7-10H2,1H3,(H,22,25)
InChIKeyQVVBXMRYBMXIGD-UHFFFAOYSA-N
XLogP2.20
TPSA88.18 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.44
LogP ≤ 52.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-(3-acetylphenyl)-3-(4-methylpiperazin-1-yl)sulfonylbenzamide
CID 30795599
N-(3-iodo-4-methylphenyl)-3-(4-methylpiperazin-1-yl)sulfonylbenzamide
CID 29295525
3-(azepan-1-ylsulfonyl)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)benzamide
CID 1202069
N-(2,2-difluoro-1,3-benzodioxol-5-yl)-4-ethyl-3-morpholin-4-ylsulfonylbenzamide
CID 30838075
3-(4-methylpiperazin-1-yl)sulfonyl-N-(5-methyl-1,3,4-thiadiazol-2-yl)benzamide
CID 7999194
N-(3-chloro-2-fluorophenyl)-3-(4-methylpiperazin-1-yl)sulfonylbenzamide
CID 31507527
N-(4-acetamidophenyl)-3-(4-acetylpiperazin-1-yl)sulfonylbenzamide
CID 19257265
3-amino-N-[3-[(4-methyl-1,4-diazepan-1-yl)sulfonyl]phenyl]benzamide;dihydrochloride
CID 119876383
methyl 3-[[3-(4-methylpiperazin-1-yl)sulfonylbenzoyl]amino]thiophene-2-carboxylate
CID 55413152
N-(2,2-difluoro-1,3-benzodioxol-5-yl)-4-methylsulfonylbenzamide
CID 26954321
methyl 3-[[4-(4-methylpiperazin-1-yl)sulfonylphenyl]carbamoyl]benzoate
CID 17175247
N-[4-(1,3-benzothiazol-2-yl)phenyl]-3-(4-methylpiperazin-1-yl)sulfonylbenzamide
CID 31527069

Frequently Asked Questions

What is the IUPAC name of N-(2,2-difluoro-1,3-benzodioxol-5-yl)-3-(4-methylpiperazin-1-yl)sulfonylbenzamide?
The IUPAC name of N-(2,2-difluoro-1,3-benzodioxol-5-yl)-3-(4-methylpiperazin-1-yl)sulfonylbenzamide (CID 18272693) is N-(2,2-difluoro-1,3-benzodioxol-5-yl)-3-(4-methylpiperazin-1-yl)sulfonylbenzamide.
What is the SMILES notation for N-(2,2-difluoro-1,3-benzodioxol-5-yl)-3-(4-methylpiperazin-1-yl)sulfonylbenzamide?
The canonical SMILES for N-(2,2-difluoro-1,3-benzodioxol-5-yl)-3-(4-methylpiperazin-1-yl)sulfonylbenzamide is CN1CCN(S(=O)(=O)c2cccc(C(=O)Nc3ccc4c(c3)OC(F)(F)O4)c2)CC1.
What is the InChIKey of N-(2,2-difluoro-1,3-benzodioxol-5-yl)-3-(4-methylpiperazin-1-yl)sulfonylbenzamide?
The InChIKey is QVVBXMRYBMXIGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19F2N3O5S/c1-23-7-9-24(10-8-23)30(26,27)15-4-2-3-13(11-15)18(25)22-14-5-6-16-17(12-14)29-19(20,21)28-16/h2-6,11-12H,7-10H2,1H3,(H,22,25).
What are the key properties of N-(2,2-difluoro-1,3-benzodioxol-5-yl)-3-(4-methylpiperazin-1-yl)sulfonylbenzamide?
N-(2,2-difluoro-1,3-benzodioxol-5-yl)-3-(4-methylpiperazin-1-yl)sulfonylbenzamide has a molecular weight of 439.44 g/mol, XLogP of 2.20, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,2-difluoro-1,3-benzodioxol-5-yl)-3-(4-methylpiperazin-1-yl)sulfonylbenzamide is sourced from PubChem (CID 18272693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).