3-[[(5-chloro-2-methoxybenzoyl)amino]carbamoyl]-N,N-dimethylbenzenesulfonamide

C17H18ClN3O5S — CID 2664271

IUPAC3-[[(5-chloro-2-methoxybenzoyl)amino]carbamoyl]-N,N-dimethylbenzenesulfonamide
SMILESCOc1ccc(Cl)cc1C(=O)NNC(=O)c1cccc(S(=O)(=O)N(C)C)c1
InChIInChI=1S/C17H18ClN3O5S/c1-21(2)27(24,25)13-6-4-5-11(9-13)16(22)19-20-17(23)14-10-12(18)7-8-15(14)26-3/h4-10H,1-3H3,(H,19,22)(H,20,23)
InChIKeyYJHDWJGBTZXUHB-UHFFFAOYSA-N
MW411.87 g/mol
LogP1.67
Rot. Bonds5

About 3-[[(5-chloro-2-methoxybenzoyl)amino]carbamoyl]-N,N-dimethylbenzenesulfonamide

3-[[(5-chloro-2-methoxybenzoyl)amino]carbamoyl]-N,N-dimethylbenzenesulfonamide (PubChem CID 2664271) has the molecular formula C17H18ClN3O5S and a molecular weight of 411.87 g/mol. Its IUPAC name is 3-[[(5-chloro-2-methoxybenzoyl)amino]carbamoyl]-N,N-dimethylbenzenesulfonamide.

Molecular Properties

Compound Name3-[[(5-chloro-2-methoxybenzoyl)amino]carbamoyl]-N,N-dimethylbenzenesulfonamide
PubChem CID2664271
Molecular FormulaC17H18ClN3O5S
Molecular Weight411.87 g/mol
Exact Mass411.07
IUPAC Name3-[[(5-chloro-2-methoxybenzoyl)amino]carbamoyl]-N,N-dimethylbenzenesulfonamide
SMILESCOc1ccc(Cl)cc1C(=O)NNC(=O)c1cccc(S(=O)(=O)N(C)C)c1
InChIInChI=1S/C17H18ClN3O5S/c1-21(2)27(24,25)13-6-4-5-11(9-13)16(22)19-20-17(23)14-10-12(18)7-8-15(14)26-3/h4-10H,1-3H3,(H,19,22)(H,20,23)
InChIKeyYJHDWJGBTZXUHB-UHFFFAOYSA-N
XLogP1.67
TPSA104.81 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.87
LogP ≤ 51.67
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

5-chloro-2-methoxy-N-(2-(4-sulfamoylphenyl)ethyl)benzamide
CID 85542
Glicondamide
CID 219108
N'-(4-Fluorobenzenesulfonyl)-2-methoxybenzohydrazide
CID 809441
N'-(5-chloro-2-methoxybenzoyl)-4-fluoro-3-morpholin-4-ylsulfonylbenzohydrazide
CID 2528605
N-[3-[2-(5-chloro-2-methoxybenzoyl)hydrazinyl]-3-oxopropyl]benzenesulfonamide
CID 4795157
5-Chloro-2-methoxy-N-(4-(N-methylsulfamoyl)phenethyl)benzamide
CID 117715670
5-{[(2-Chlorobenzyl)amino]sulfonyl}-2-ethoxybenzamide
CID 1508542
5-chloro-2-methoxy-N-[2-[4-(2-phenylethylsulfamoyl)phenyl]ethyl]benzamide
CID 13813280
N-[2-[2-[2-[(4-chlorophenyl)sulfonyl-methylamino]acetyl]hydrazinyl]-2-oxoethyl]-2-ethoxybenzamide
CID 24979908
5-chloro-2-hydroxy-N''-(3-morpholinosulfonylbenzoyl)benzohydrazide
CID 24981101
3-(4-acetylpiperazin-1-yl)sulfonyl-N'-[2-(4-chloro-2-methylphenoxy)acetyl]benzohydrazide
CID 24981818
5-chloro-N-(4-(N,N-dibutylsulfamoyl)phenethyl)-2-methoxybenzamide
CID 138393069

Frequently Asked Questions

What is the IUPAC name of 3-[[(5-chloro-2-methoxybenzoyl)amino]carbamoyl]-N,N-dimethylbenzenesulfonamide?
The IUPAC name of 3-[[(5-chloro-2-methoxybenzoyl)amino]carbamoyl]-N,N-dimethylbenzenesulfonamide (CID 2664271) is 3-[[(5-chloro-2-methoxybenzoyl)amino]carbamoyl]-N,N-dimethylbenzenesulfonamide.
What is the SMILES notation for 3-[[(5-chloro-2-methoxybenzoyl)amino]carbamoyl]-N,N-dimethylbenzenesulfonamide?
The canonical SMILES for 3-[[(5-chloro-2-methoxybenzoyl)amino]carbamoyl]-N,N-dimethylbenzenesulfonamide is COc1ccc(Cl)cc1C(=O)NNC(=O)c1cccc(S(=O)(=O)N(C)C)c1.
What is the InChIKey of 3-[[(5-chloro-2-methoxybenzoyl)amino]carbamoyl]-N,N-dimethylbenzenesulfonamide?
The InChIKey is YJHDWJGBTZXUHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18ClN3O5S/c1-21(2)27(24,25)13-6-4-5-11(9-13)16(22)19-20-17(23)14-10-12(18)7-8-15(14)26-3/h4-10H,1-3H3,(H,19,22)(H,20,23).
What are the key properties of 3-[[(5-chloro-2-methoxybenzoyl)amino]carbamoyl]-N,N-dimethylbenzenesulfonamide?
3-[[(5-chloro-2-methoxybenzoyl)amino]carbamoyl]-N,N-dimethylbenzenesulfonamide has a molecular weight of 411.87 g/mol, XLogP of 1.67, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(5-chloro-2-methoxybenzoyl)amino]carbamoyl]-N,N-dimethylbenzenesulfonamide is sourced from PubChem (CID 2664271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).