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

C17H19N3O5S — CID 9163812

IUPACN-[4-(dimethylaminocarbamoyl)phenyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide
SMILESCN(C)NC(=O)c1ccc(NS(=O)(=O)c2ccc3c(c2)OCCO3)cc1
InChIInChI=1S/C17H19N3O5S/c1-20(2)18-17(21)12-3-5-13(6-4-12)19-26(22,23)14-7-8-15-16(11-14)25-10-9-24-15/h3-8,11,19H,9-10H2,1-2H3,(H,18,21)
InChIKeyCYBRYDSCSNXHTD-UHFFFAOYSA-N
MW377.42 g/mol
LogP1.47
Rot. Bonds5

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

N-[4-(dimethylaminocarbamoyl)phenyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide (PubChem CID 9163812) has the molecular formula C17H19N3O5S and a molecular weight of 377.42 g/mol. Its IUPAC name is N-[4-(dimethylaminocarbamoyl)phenyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide.

Molecular Properties

Compound NameN-[4-(dimethylaminocarbamoyl)phenyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide
PubChem CID9163812
Molecular FormulaC17H19N3O5S
Molecular Weight377.42 g/mol
Exact Mass377.10
IUPAC NameN-[4-(dimethylaminocarbamoyl)phenyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide
SMILESCN(C)NC(=O)c1ccc(NS(=O)(=O)c2ccc3c(c2)OCCO3)cc1
InChIInChI=1S/C17H19N3O5S/c1-20(2)18-17(21)12-3-5-13(6-4-12)19-26(22,23)14-7-8-15-16(11-14)25-10-9-24-15/h3-8,11,19H,9-10H2,1-2H3,(H,18,21)
InChIKeyCYBRYDSCSNXHTD-UHFFFAOYSA-N
XLogP1.47
TPSA96.97 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.42
LogP ≤ 51.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-[4-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)phenyl]-4-(dimethylamino)benzamide
CID 24571318
N-[4-[[(4-fluorobenzoyl)amino]carbamoyl]phenyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide
CID 55346325
N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-4-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)benzamide
CID 42153471
4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)-N-prop-2-ynylbenzamide
CID 39737085
5-[[4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)benzoyl]amino]benzene-1,3-dicarboxamide
CID 2113497
N-(cyclopropylmethyl)-4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)benzamide
CID 46531385
N-[4-(cyclopropanecarbonyl)phenyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide
CID 110604226
1-[[4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)benzoyl]amino]-3-ethylthiourea
CID 2119202
N-(4-iodophenyl)-2,3-dihydro-1,4-benzodioxine-6-sulfonamide
CID 1102354
4-(diethylaminomethyl)-N-[4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)phenyl]benzamide
CID 55649769
4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)-N-(3-methylsulfanylphenyl)benzamide
CID 35826812
4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)-N-[(2R)-2-(dimethylamino)-2-(furan-2-yl)ethyl]benzamide
CID 25353255

Frequently Asked Questions

What is the IUPAC name of N-[4-(dimethylaminocarbamoyl)phenyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide?
The IUPAC name of N-[4-(dimethylaminocarbamoyl)phenyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide (CID 9163812) is N-[4-(dimethylaminocarbamoyl)phenyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide.
What is the SMILES notation for N-[4-(dimethylaminocarbamoyl)phenyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide?
The canonical SMILES for N-[4-(dimethylaminocarbamoyl)phenyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide is CN(C)NC(=O)c1ccc(NS(=O)(=O)c2ccc3c(c2)OCCO3)cc1.
What is the InChIKey of N-[4-(dimethylaminocarbamoyl)phenyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide?
The InChIKey is CYBRYDSCSNXHTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19N3O5S/c1-20(2)18-17(21)12-3-5-13(6-4-12)19-26(22,23)14-7-8-15-16(11-14)25-10-9-24-15/h3-8,11,19H,9-10H2,1-2H3,(H,18,21).
What are the key properties of N-[4-(dimethylaminocarbamoyl)phenyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide?
N-[4-(dimethylaminocarbamoyl)phenyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide has a molecular weight of 377.42 g/mol, XLogP of 1.47, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(dimethylaminocarbamoyl)phenyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide is sourced from PubChem (CID 9163812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).