3-[[[(2S)-2,3-dihydro-1-benzofuran-2-carbonyl]amino]carbamoyl]-N,N-dimethylbenzenesulfonamide

C18H19N3O5S — CID 9085488

IUPAC3-[[[(2S)-2,3-dihydro-1-benzofuran-2-carbonyl]amino]carbamoyl]-N,N-dimethylbenzenesulfonamide
SMILESCN(C)S(=O)(=O)c1cccc(C(=O)NNC(=O)[C@@H]2Cc3ccccc3O2)c1
InChIInChI=1S/C18H19N3O5S/c1-21(2)27(24,25)14-8-5-7-13(10-14)17(22)19-20-18(23)16-11-12-6-3-4-9-15(12)26-16/h3-10,16H,11H2,1-2H3,(H,19,22)(H,20,23)/t16-/m0/s1
InChIKeyXCMAQMSVPTYPQL-INIZCTEOSA-N
MW389.43 g/mol
LogP0.70
Rot. Bonds4

About 3-[[[(2S)-2,3-dihydro-1-benzofuran-2-carbonyl]amino]carbamoyl]-N,N-dimethylbenzenesulfonamide

3-[[[(2S)-2,3-dihydro-1-benzofuran-2-carbonyl]amino]carbamoyl]-N,N-dimethylbenzenesulfonamide (PubChem CID 9085488) has the molecular formula C18H19N3O5S and a molecular weight of 389.43 g/mol. Its IUPAC name is 3-[[[(2S)-2,3-dihydro-1-benzofuran-2-carbonyl]amino]carbamoyl]-N,N-dimethylbenzenesulfonamide.

Molecular Properties

Compound Name3-[[[(2S)-2,3-dihydro-1-benzofuran-2-carbonyl]amino]carbamoyl]-N,N-dimethylbenzenesulfonamide
PubChem CID9085488
Molecular FormulaC18H19N3O5S
Molecular Weight389.43 g/mol
Exact Mass389.10
IUPAC Name3-[[[(2S)-2,3-dihydro-1-benzofuran-2-carbonyl]amino]carbamoyl]-N,N-dimethylbenzenesulfonamide
SMILESCN(C)S(=O)(=O)c1cccc(C(=O)NNC(=O)[C@@H]2Cc3ccccc3O2)c1
InChIInChI=1S/C18H19N3O5S/c1-21(2)27(24,25)14-8-5-7-13(10-14)17(22)19-20-18(23)16-11-12-6-3-4-9-15(12)26-16/h3-10,16H,11H2,1-2H3,(H,19,22)(H,20,23)/t16-/m0/s1
InChIKeyXCMAQMSVPTYPQL-INIZCTEOSA-N
XLogP0.70
TPSA104.81 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.43
LogP ≤ 50.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(2S)-N'-(3-chlorobenzoyl)-2,3-dihydro-1-benzofuran-2-carbohydrazide
CID 9086711
(2R)-N'-(3-nitrobenzoyl)-2,3-dihydro-1-benzofuran-2-carbohydrazide
CID 8867215
3-[(cyclohex-3-ene-1-carbonylamino)carbamoyl]-N,N-dimethylbenzenesulfonamide
CID 43001615
3-[(2,3-dihydro-1,4-benzodioxine-3-carbonylamino)carbamoyl]-N-ethyl-N-phenylbenzenesulfonamide
CID 42885295
3-[(2,3-dihydro-1,4-benzodioxine-6-carbonylamino)carbamoyl]-N,N-dimethylbenzenesulfonamide
CID 9473259
N'-(2,5-dimethylfuran-3-carbonyl)-2,3-dihydro-1-benzofuran-2-carbohydrazide
CID 51229901
N,N-dimethyl-3-[(quinoxaline-2-carbonylamino)carbamoyl]benzenesulfonamide
CID 32726076
5-chloro-N'-(3-morpholin-4-ylsulfonylbenzoyl)-2,3-dihydro-1-benzofuran-2-carbohydrazide
CID 24513762
3-[[(3-methoxybenzoyl)amino]carbamoyl]-N,N-dimethylbenzenesulfonamide
CID 9473161
3-(dimethylsulfamoyl)-N-[(2S)-3-methylbutan-2-yl]benzamide
CID 8923186
3-[[(4-cyclohexylbenzoyl)amino]carbamoyl]-N,N-dimethylbenzenesulfonamide
CID 30873167
(2R)-N'-(2-fluorobenzoyl)-2,3-dihydro-1-benzofuran-2-carbohydrazide
CID 9084789

Frequently Asked Questions

What is the IUPAC name of 3-[[[(2S)-2,3-dihydro-1-benzofuran-2-carbonyl]amino]carbamoyl]-N,N-dimethylbenzenesulfonamide?
The IUPAC name of 3-[[[(2S)-2,3-dihydro-1-benzofuran-2-carbonyl]amino]carbamoyl]-N,N-dimethylbenzenesulfonamide (CID 9085488) is 3-[[[(2S)-2,3-dihydro-1-benzofuran-2-carbonyl]amino]carbamoyl]-N,N-dimethylbenzenesulfonamide.
What is the SMILES notation for 3-[[[(2S)-2,3-dihydro-1-benzofuran-2-carbonyl]amino]carbamoyl]-N,N-dimethylbenzenesulfonamide?
The canonical SMILES for 3-[[[(2S)-2,3-dihydro-1-benzofuran-2-carbonyl]amino]carbamoyl]-N,N-dimethylbenzenesulfonamide is CN(C)S(=O)(=O)c1cccc(C(=O)NNC(=O)[C@@H]2Cc3ccccc3O2)c1.
What is the InChIKey of 3-[[[(2S)-2,3-dihydro-1-benzofuran-2-carbonyl]amino]carbamoyl]-N,N-dimethylbenzenesulfonamide?
The InChIKey is XCMAQMSVPTYPQL-INIZCTEOSA-N. The full InChI is InChI=1S/C18H19N3O5S/c1-21(2)27(24,25)14-8-5-7-13(10-14)17(22)19-20-18(23)16-11-12-6-3-4-9-15(12)26-16/h3-10,16H,11H2,1-2H3,(H,19,22)(H,20,23)/t16-/m0/s1.
What are the key properties of 3-[[[(2S)-2,3-dihydro-1-benzofuran-2-carbonyl]amino]carbamoyl]-N,N-dimethylbenzenesulfonamide?
3-[[[(2S)-2,3-dihydro-1-benzofuran-2-carbonyl]amino]carbamoyl]-N,N-dimethylbenzenesulfonamide has a molecular weight of 389.43 g/mol, XLogP of 0.70, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[[(2S)-2,3-dihydro-1-benzofuran-2-carbonyl]amino]carbamoyl]-N,N-dimethylbenzenesulfonamide is sourced from PubChem (CID 9085488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).