2-chloro-5-[[[2-(3-methylphenoxy)acetyl]amino]carbamoyl]-N-(oxolan-2-ylmethyl)benzenesulfonamide

C21H24ClN3O6S — CID 55350687

IUPAC2-chloro-5-[[[2-(3-methylphenoxy)acetyl]amino]carbamoyl]-N-(oxolan-2-ylmethyl)benzenesulfonamide
SMILESCc1cccc(OCC(=O)NNC(=O)c2ccc(Cl)c(S(=O)(=O)NCC3CCCO3)c2)c1
InChIInChI=1S/C21H24ClN3O6S/c1-14-4-2-5-16(10-14)31-13-20(26)24-25-21(27)15-7-8-18(22)19(11-15)32(28,29)23-12-17-6-3-9-30-17/h2,4-5,7-8,10-11,17,23H,3,6,9,12-13H2,1H3,(H,24,26)(H,25,27)
InChIKeyJDWDUCFTADYTEL-UHFFFAOYSA-N
MW481.96 g/mol
LogP1.95
Rot. Bonds8

About 2-chloro-5-[[[2-(3-methylphenoxy)acetyl]amino]carbamoyl]-N-(oxolan-2-ylmethyl)benzenesulfonamide

2-chloro-5-[[[2-(3-methylphenoxy)acetyl]amino]carbamoyl]-N-(oxolan-2-ylmethyl)benzenesulfonamide (PubChem CID 55350687) has the molecular formula C21H24ClN3O6S and a molecular weight of 481.96 g/mol. Its IUPAC name is 2-chloro-5-[[[2-(3-methylphenoxy)acetyl]amino]carbamoyl]-N-(oxolan-2-ylmethyl)benzenesulfonamide.

Molecular Properties

Compound Name2-chloro-5-[[[2-(3-methylphenoxy)acetyl]amino]carbamoyl]-N-(oxolan-2-ylmethyl)benzenesulfonamide
PubChem CID55350687
Molecular FormulaC21H24ClN3O6S
Molecular Weight481.96 g/mol
Exact Mass481.11
IUPAC Name2-chloro-5-[[[2-(3-methylphenoxy)acetyl]amino]carbamoyl]-N-(oxolan-2-ylmethyl)benzenesulfonamide
SMILESCc1cccc(OCC(=O)NNC(=O)c2ccc(Cl)c(S(=O)(=O)NCC3CCCO3)c2)c1
InChIInChI=1S/C21H24ClN3O6S/c1-14-4-2-5-16(10-14)31-13-20(26)24-25-21(27)15-7-8-18(22)19(11-15)32(28,29)23-12-17-6-3-9-30-17/h2,4-5,7-8,10-11,17,23H,3,6,9,12-13H2,1H3,(H,24,26)(H,25,27)
InChIKeyJDWDUCFTADYTEL-UHFFFAOYSA-N
XLogP1.95
TPSA122.83 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.96
LogP ≤ 51.95
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

4-chloro-N-[3-(3-methylphenoxy)propyl]-3-(oxolan-2-ylmethylsulfamoyl)benzamide
CID 42923752
2-chloro-5-[(3-methylbutanoylamino)carbamoyl]-N-(oxolan-2-ylmethyl)benzenesulfonamide
CID 46514467
4-chloro-N-(2,4-dimethylphenyl)-3-[[(2S)-oxolan-2-yl]methylsulfamoyl]benzamide
CID 9342591
4-chloro-N-[(3-methoxyphenyl)methyl]-3-(oxolan-2-ylmethylsulfamoyl)benzamide
CID 46799138
4-chloro-N-[(4-methylphenyl)methyl]-3-[[(2S)-oxolan-2-yl]methylsulfamoyl]benzamide
CID 9473645
4-chloro-N-[1-(2,5-dimethylphenyl)ethyl]-3-(oxolan-2-ylmethylsulfamoyl)benzamide
CID 55349787
4-chloro-3-[[(2S)-oxolan-2-yl]methylsulfamoyl]benzoate
CID 2095487
4-chloro-3-(oxolan-2-ylmethylsulfamoyl)-N-(1-phenylethyl)benzamide
CID 55346360
4-chloro-N-[(4-methoxyphenyl)methyl]-3-(oxolan-2-ylmethylsulfamoyl)benzamide
CID 46514436
4-chloro-N-(3-fluorophenyl)-3-[[(2S)-oxolan-2-yl]methylsulfamoyl]benzamide
CID 8017104
4-chloro-N-(3-methylbutyl)-3-(oxolan-2-ylmethylsulfamoyl)benzamide
CID 46514472
propan-2-yl 2-[[4-chloro-3-(oxolan-2-ylmethylsulfamoyl)benzoyl]amino]acetate
CID 56547063

Frequently Asked Questions

What is the IUPAC name of 2-chloro-5-[[[2-(3-methylphenoxy)acetyl]amino]carbamoyl]-N-(oxolan-2-ylmethyl)benzenesulfonamide?
The IUPAC name of 2-chloro-5-[[[2-(3-methylphenoxy)acetyl]amino]carbamoyl]-N-(oxolan-2-ylmethyl)benzenesulfonamide (CID 55350687) is 2-chloro-5-[[[2-(3-methylphenoxy)acetyl]amino]carbamoyl]-N-(oxolan-2-ylmethyl)benzenesulfonamide.
What is the SMILES notation for 2-chloro-5-[[[2-(3-methylphenoxy)acetyl]amino]carbamoyl]-N-(oxolan-2-ylmethyl)benzenesulfonamide?
The canonical SMILES for 2-chloro-5-[[[2-(3-methylphenoxy)acetyl]amino]carbamoyl]-N-(oxolan-2-ylmethyl)benzenesulfonamide is Cc1cccc(OCC(=O)NNC(=O)c2ccc(Cl)c(S(=O)(=O)NCC3CCCO3)c2)c1.
What is the InChIKey of 2-chloro-5-[[[2-(3-methylphenoxy)acetyl]amino]carbamoyl]-N-(oxolan-2-ylmethyl)benzenesulfonamide?
The InChIKey is JDWDUCFTADYTEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24ClN3O6S/c1-14-4-2-5-16(10-14)31-13-20(26)24-25-21(27)15-7-8-18(22)19(11-15)32(28,29)23-12-17-6-3-9-30-17/h2,4-5,7-8,10-11,17,23H,3,6,9,12-13H2,1H3,(H,24,26)(H,25,27).
What are the key properties of 2-chloro-5-[[[2-(3-methylphenoxy)acetyl]amino]carbamoyl]-N-(oxolan-2-ylmethyl)benzenesulfonamide?
2-chloro-5-[[[2-(3-methylphenoxy)acetyl]amino]carbamoyl]-N-(oxolan-2-ylmethyl)benzenesulfonamide has a molecular weight of 481.96 g/mol, XLogP of 1.95, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-5-[[[2-(3-methylphenoxy)acetyl]amino]carbamoyl]-N-(oxolan-2-ylmethyl)benzenesulfonamide is sourced from PubChem (CID 55350687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).