N-[2-[4-(cyclopropanecarbonyl)piperazine-1-carbonyl]phenyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide

C23H25N3O6S — CID 55543134

IUPACN-[2-[4-(cyclopropanecarbonyl)piperazine-1-carbonyl]phenyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide
SMILESO=C(c1ccccc1NS(=O)(=O)c1ccc2c(c1)OCCO2)N1CCN(C(=O)C2CC2)CC1
InChIInChI=1S/C23H25N3O6S/c27-22(16-5-6-16)25-9-11-26(12-10-25)23(28)18-3-1-2-4-19(18)24-33(29,30)17-7-8-20-21(15-17)32-14-13-31-20/h1-4,7-8,15-16,24H,5-6,9-14H2
InChIKeyHSTUOQUUAQQSMF-UHFFFAOYSA-N
MW471.54 g/mol
LogP1.95
Rot. Bonds5

About N-[2-[4-(cyclopropanecarbonyl)piperazine-1-carbonyl]phenyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide

N-[2-[4-(cyclopropanecarbonyl)piperazine-1-carbonyl]phenyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide (PubChem CID 55543134) has the molecular formula C23H25N3O6S and a molecular weight of 471.54 g/mol. Its IUPAC name is N-[2-[4-(cyclopropanecarbonyl)piperazine-1-carbonyl]phenyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide.

Molecular Properties

Compound NameN-[2-[4-(cyclopropanecarbonyl)piperazine-1-carbonyl]phenyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide
PubChem CID55543134
Molecular FormulaC23H25N3O6S
Molecular Weight471.54 g/mol
Exact Mass471.15
IUPAC NameN-[2-[4-(cyclopropanecarbonyl)piperazine-1-carbonyl]phenyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide
SMILESO=C(c1ccccc1NS(=O)(=O)c1ccc2c(c1)OCCO2)N1CCN(C(=O)C2CC2)CC1
InChIInChI=1S/C23H25N3O6S/c27-22(16-5-6-16)25-9-11-26(12-10-25)23(28)18-3-1-2-4-19(18)24-33(29,30)17-7-8-20-21(15-17)32-14-13-31-20/h1-4,7-8,15-16,24H,5-6,9-14H2
InChIKeyHSTUOQUUAQQSMF-UHFFFAOYSA-N
XLogP1.95
TPSA105.25 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.54
LogP ≤ 51.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-[2-(pyrrolidine-1-carbonyl)phenyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide
CID 1076433
N-[5-bromo-2-(piperidine-1-carbonyl)phenyl]-3,4-dihydro-2H-1,5-benzodioxepine-7-sulfonamide
CID 25033229
N-[2-(pyrrolidine-1-carbonyl)phenyl]naphthalene-2-sulfonamide
CID 1095030
N-tert-butyl-2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)benzamide
CID 17200397
N-butan-2-yl-2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)benzamide
CID 2948118
N-[2-(aziridine-1-carbonyl)phenyl]-4-fluorobenzenesulfonamide
CID 2336130
[1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperidin-4-yl]-piperidin-1-ylmethanone
CID 26500531
4-fluoro-N-[2-[4-(oxolane-2-carbonyl)piperazine-1-carbonyl]phenyl]benzenesulfonamide
CID 55371330
2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)-N-[1-[2-(methylamino)-2-oxoethyl]piperidin-4-yl]benzamide
CID 55626752
2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)-N-(1-pyrimidin-2-ylpiperidin-3-yl)benzamide
CID 55854355
[(2S)-1-(cyclopropylamino)-1-oxopropan-2-yl] 2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)benzoate
CID 41408334
N-[2-(piperidine-1-carbonyl)phenyl]-5,6,7,8-tetrahydronaphthalene-2-sulfonamide
CID 17492426

Frequently Asked Questions

What is the IUPAC name of N-[2-[4-(cyclopropanecarbonyl)piperazine-1-carbonyl]phenyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide?
The IUPAC name of N-[2-[4-(cyclopropanecarbonyl)piperazine-1-carbonyl]phenyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide (CID 55543134) is N-[2-[4-(cyclopropanecarbonyl)piperazine-1-carbonyl]phenyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide.
What is the SMILES notation for N-[2-[4-(cyclopropanecarbonyl)piperazine-1-carbonyl]phenyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide?
The canonical SMILES for N-[2-[4-(cyclopropanecarbonyl)piperazine-1-carbonyl]phenyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide is O=C(c1ccccc1NS(=O)(=O)c1ccc2c(c1)OCCO2)N1CCN(C(=O)C2CC2)CC1.
What is the InChIKey of N-[2-[4-(cyclopropanecarbonyl)piperazine-1-carbonyl]phenyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide?
The InChIKey is HSTUOQUUAQQSMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25N3O6S/c27-22(16-5-6-16)25-9-11-26(12-10-25)23(28)18-3-1-2-4-19(18)24-33(29,30)17-7-8-20-21(15-17)32-14-13-31-20/h1-4,7-8,15-16,24H,5-6,9-14H2.
What are the key properties of N-[2-[4-(cyclopropanecarbonyl)piperazine-1-carbonyl]phenyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide?
N-[2-[4-(cyclopropanecarbonyl)piperazine-1-carbonyl]phenyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide has a molecular weight of 471.54 g/mol, XLogP of 1.95, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[4-(cyclopropanecarbonyl)piperazine-1-carbonyl]phenyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide is sourced from PubChem (CID 55543134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).