4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)-N-(2-pyrrolidin-1-ylbutyl)benzamide

C23H29N3O5S — CID 43064921

IUPAC4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)-N-(2-pyrrolidin-1-ylbutyl)benzamide
SMILESCCC(CNC(=O)c1ccc(NS(=O)(=O)c2ccc3c(c2)OCCO3)cc1)N1CCCC1
InChIInChI=1S/C23H29N3O5S/c1-2-19(26-11-3-4-12-26)16-24-23(27)17-5-7-18(8-6-17)25-32(28,29)20-9-10-21-22(15-20)31-14-13-30-21/h5-10,15,19,25H,2-4,11-14,16H2,1H3,(H,24,27)
InChIKeyRMIWUTXMJGOBNC-UHFFFAOYSA-N
MW459.57 g/mol
LogP2.86
Rot. Bonds8

About 4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)-N-(2-pyrrolidin-1-ylbutyl)benzamide

4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)-N-(2-pyrrolidin-1-ylbutyl)benzamide (PubChem CID 43064921) has the molecular formula C23H29N3O5S and a molecular weight of 459.57 g/mol. Its IUPAC name is 4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)-N-(2-pyrrolidin-1-ylbutyl)benzamide.

Molecular Properties

Compound Name4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)-N-(2-pyrrolidin-1-ylbutyl)benzamide
PubChem CID43064921
Molecular FormulaC23H29N3O5S
Molecular Weight459.57 g/mol
Exact Mass459.18
IUPAC Name4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)-N-(2-pyrrolidin-1-ylbutyl)benzamide
SMILESCCC(CNC(=O)c1ccc(NS(=O)(=O)c2ccc3c(c2)OCCO3)cc1)N1CCCC1
InChIInChI=1S/C23H29N3O5S/c1-2-19(26-11-3-4-12-26)16-24-23(27)17-5-7-18(8-6-17)25-32(28,29)20-9-10-21-22(15-20)31-14-13-30-21/h5-10,15,19,25H,2-4,11-14,16H2,1H3,(H,24,27)
InChIKeyRMIWUTXMJGOBNC-UHFFFAOYSA-N
XLogP2.86
TPSA96.97 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.57
LogP ≤ 52.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)-N-prop-2-ynylbenzamide
CID 39737085
4-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)-N-(2-methyl-3-piperidin-1-ylpropyl)benzamide
CID 55947980
4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)-N-[(2R)-2-(dimethylamino)-2-(furan-2-yl)ethyl]benzamide
CID 25353255
4-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)-N-[2-(N-methylanilino)propyl]benzamide
CID 55721161
N-(cyclopropylmethyl)-4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)benzamide
CID 46531385
4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)-N-[4-(4-methylpiperazin-1-yl)butyl]benzamide
CID 55656593
4-(diethylsulfamoyl)-N-(2-pyrrolidin-1-ylbutyl)benzamide
CID 43064828
N-[4-(dimethylaminocarbamoyl)phenyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide
CID 9163812
1-[[4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)benzoyl]amino]-3-ethylthiourea
CID 2119202
N-[4-(cyclopropanecarbonyl)phenyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide
CID 110604226
N-[4-[[(2R)-1-oxo-1-pyrrolidin-1-ylpropan-2-yl]amino]phenyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide
CID 40927940
N-[4-[(2S)-butan-2-yl]phenyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide
CID 7940763

Frequently Asked Questions

What is the IUPAC name of 4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)-N-(2-pyrrolidin-1-ylbutyl)benzamide?
The IUPAC name of 4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)-N-(2-pyrrolidin-1-ylbutyl)benzamide (CID 43064921) is 4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)-N-(2-pyrrolidin-1-ylbutyl)benzamide.
What is the SMILES notation for 4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)-N-(2-pyrrolidin-1-ylbutyl)benzamide?
The canonical SMILES for 4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)-N-(2-pyrrolidin-1-ylbutyl)benzamide is CCC(CNC(=O)c1ccc(NS(=O)(=O)c2ccc3c(c2)OCCO3)cc1)N1CCCC1.
What is the InChIKey of 4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)-N-(2-pyrrolidin-1-ylbutyl)benzamide?
The InChIKey is RMIWUTXMJGOBNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29N3O5S/c1-2-19(26-11-3-4-12-26)16-24-23(27)17-5-7-18(8-6-17)25-32(28,29)20-9-10-21-22(15-20)31-14-13-30-21/h5-10,15,19,25H,2-4,11-14,16H2,1H3,(H,24,27).
What are the key properties of 4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)-N-(2-pyrrolidin-1-ylbutyl)benzamide?
4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)-N-(2-pyrrolidin-1-ylbutyl)benzamide has a molecular weight of 459.57 g/mol, XLogP of 2.86, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)-N-(2-pyrrolidin-1-ylbutyl)benzamide is sourced from PubChem (CID 43064921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).