N-cyclopropyl-5-[(2,3-dihydro-1,4-benzodioxine-6-carbonylamino)carbamoyl]-2-methoxybenzenesulfonamide

C20H21N3O7S — CID 55455159

IUPACN-cyclopropyl-5-[(2,3-dihydro-1,4-benzodioxine-6-carbonylamino)carbamoyl]-2-methoxybenzenesulfonamide
SMILESCOc1ccc(C(=O)NNC(=O)c2ccc3c(c2)OCCO3)cc1S(=O)(=O)NC1CC1
InChIInChI=1S/C20H21N3O7S/c1-28-16-7-3-13(11-18(16)31(26,27)23-14-4-5-14)20(25)22-21-19(24)12-2-6-15-17(10-12)30-9-8-29-15/h2-3,6-7,10-11,14,23H,4-5,8-9H2,1H3,(H,21,24)(H,22,25)
InChIKeyPMYUFXAYZDELDV-UHFFFAOYSA-N
MW447.47 g/mol
LogP0.98
Rot. Bonds6

About N-cyclopropyl-5-[(2,3-dihydro-1,4-benzodioxine-6-carbonylamino)carbamoyl]-2-methoxybenzenesulfonamide

N-cyclopropyl-5-[(2,3-dihydro-1,4-benzodioxine-6-carbonylamino)carbamoyl]-2-methoxybenzenesulfonamide (PubChem CID 55455159) has the molecular formula C20H21N3O7S and a molecular weight of 447.47 g/mol. Its IUPAC name is N-cyclopropyl-5-[(2,3-dihydro-1,4-benzodioxine-6-carbonylamino)carbamoyl]-2-methoxybenzenesulfonamide.

Molecular Properties

Compound NameN-cyclopropyl-5-[(2,3-dihydro-1,4-benzodioxine-6-carbonylamino)carbamoyl]-2-methoxybenzenesulfonamide
PubChem CID55455159
Molecular FormulaC20H21N3O7S
Molecular Weight447.47 g/mol
Exact Mass447.11
IUPAC NameN-cyclopropyl-5-[(2,3-dihydro-1,4-benzodioxine-6-carbonylamino)carbamoyl]-2-methoxybenzenesulfonamide
SMILESCOc1ccc(C(=O)NNC(=O)c2ccc3c(c2)OCCO3)cc1S(=O)(=O)NC1CC1
InChIInChI=1S/C20H21N3O7S/c1-28-16-7-3-13(11-18(16)31(26,27)23-14-4-5-14)20(25)22-21-19(24)12-2-6-15-17(10-12)30-9-8-29-15/h2-3,6-7,10-11,14,23H,4-5,8-9H2,1H3,(H,21,24)(H,22,25)
InChIKeyPMYUFXAYZDELDV-UHFFFAOYSA-N
XLogP0.98
TPSA132.06 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.47
LogP ≤ 50.98
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

3-(cyclopropylsulfamoyl)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-methoxybenzamide
CID 55377344
3-(cyclopropylsulfamoyl)-4-methoxy-N-(2-methylbutan-2-yl)benzamide
CID 46554772
3-(cyclopropylsulfamoyl)-4-methoxy-N-[2-(methylamino)ethyl]benzamide
CID 119502368
N'-(3,4,5-trimethoxybenzoyl)-2,3-dihydro-1,4-benzodioxine-6-carbohydrazide
CID 2476387
cis-(1R,3S)-3-[[3-(cyclopropylsulfamoyl)-4-methoxybenzoyl]amino]cyclopentane-1-carboxylic acid
CID 120677585
3-(cyclopropylsulfamoyl)-4-methoxy-N-(3-methoxypropyl)benzamide
CID 9439194
(2S)-2-[[3-(cyclopropylsulfamoyl)-4-methoxybenzoyl]amino]-3-methylbutanoic acid
CID 119360553
3-(cyclopentylsulfamoyl)-4-methoxy-N-(4-methylcyclohexyl)benzamide
CID 2579929
3-(cyclobutylsulfamoyl)-4-methoxybenzoic acid
CID 55067218
N-cyclopropyl-2-methoxy-5-[[[2-(2-phenylphenoxy)acetyl]amino]carbamoyl]benzenesulfonamide
CID 55377531
3-[[3-(cyclopropylsulfamoyl)-4-methoxybenzoyl]amino]-2,2-dimethylpropanoic acid
CID 119249130
N-[(2R,4aR,8aS)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]-3-(cyclopropylsulfamoyl)-4-methoxybenzamide
CID 124727033

Frequently Asked Questions

What is the IUPAC name of N-cyclopropyl-5-[(2,3-dihydro-1,4-benzodioxine-6-carbonylamino)carbamoyl]-2-methoxybenzenesulfonamide?
The IUPAC name of N-cyclopropyl-5-[(2,3-dihydro-1,4-benzodioxine-6-carbonylamino)carbamoyl]-2-methoxybenzenesulfonamide (CID 55455159) is N-cyclopropyl-5-[(2,3-dihydro-1,4-benzodioxine-6-carbonylamino)carbamoyl]-2-methoxybenzenesulfonamide.
What is the SMILES notation for N-cyclopropyl-5-[(2,3-dihydro-1,4-benzodioxine-6-carbonylamino)carbamoyl]-2-methoxybenzenesulfonamide?
The canonical SMILES for N-cyclopropyl-5-[(2,3-dihydro-1,4-benzodioxine-6-carbonylamino)carbamoyl]-2-methoxybenzenesulfonamide is COc1ccc(C(=O)NNC(=O)c2ccc3c(c2)OCCO3)cc1S(=O)(=O)NC1CC1.
What is the InChIKey of N-cyclopropyl-5-[(2,3-dihydro-1,4-benzodioxine-6-carbonylamino)carbamoyl]-2-methoxybenzenesulfonamide?
The InChIKey is PMYUFXAYZDELDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N3O7S/c1-28-16-7-3-13(11-18(16)31(26,27)23-14-4-5-14)20(25)22-21-19(24)12-2-6-15-17(10-12)30-9-8-29-15/h2-3,6-7,10-11,14,23H,4-5,8-9H2,1H3,(H,21,24)(H,22,25).
What are the key properties of N-cyclopropyl-5-[(2,3-dihydro-1,4-benzodioxine-6-carbonylamino)carbamoyl]-2-methoxybenzenesulfonamide?
N-cyclopropyl-5-[(2,3-dihydro-1,4-benzodioxine-6-carbonylamino)carbamoyl]-2-methoxybenzenesulfonamide has a molecular weight of 447.47 g/mol, XLogP of 0.98, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclopropyl-5-[(2,3-dihydro-1,4-benzodioxine-6-carbonylamino)carbamoyl]-2-methoxybenzenesulfonamide is sourced from PubChem (CID 55455159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).