2-chloro-5-[(3-methylbutanoylamino)carbamoyl]-N-(oxolan-2-ylmethyl)benzenesulfonamide

C17H24ClN3O5S — CID 46514467

IUPAC2-chloro-5-[(3-methylbutanoylamino)carbamoyl]-N-(oxolan-2-ylmethyl)benzenesulfonamide
SMILESCC(C)CC(=O)NNC(=O)c1ccc(Cl)c(S(=O)(=O)NCC2CCCO2)c1
InChIInChI=1S/C17H24ClN3O5S/c1-11(2)8-16(22)20-21-17(23)12-5-6-14(18)15(9-12)27(24,25)19-10-13-4-3-7-26-13/h5-6,9,11,13,19H,3-4,7-8,10H2,1-2H3,(H,20,22)(H,21,23)
InChIKeyHGYNJLVFLWRAIC-UHFFFAOYSA-N
MW417.92 g/mol
LogP1.60
Rot. Bonds7

About 2-chloro-5-[(3-methylbutanoylamino)carbamoyl]-N-(oxolan-2-ylmethyl)benzenesulfonamide

2-chloro-5-[(3-methylbutanoylamino)carbamoyl]-N-(oxolan-2-ylmethyl)benzenesulfonamide (PubChem CID 46514467) has the molecular formula C17H24ClN3O5S and a molecular weight of 417.92 g/mol. Its IUPAC name is 2-chloro-5-[(3-methylbutanoylamino)carbamoyl]-N-(oxolan-2-ylmethyl)benzenesulfonamide.

Molecular Properties

Compound Name2-chloro-5-[(3-methylbutanoylamino)carbamoyl]-N-(oxolan-2-ylmethyl)benzenesulfonamide
PubChem CID46514467
Molecular FormulaC17H24ClN3O5S
Molecular Weight417.92 g/mol
Exact Mass417.11
IUPAC Name2-chloro-5-[(3-methylbutanoylamino)carbamoyl]-N-(oxolan-2-ylmethyl)benzenesulfonamide
SMILESCC(C)CC(=O)NNC(=O)c1ccc(Cl)c(S(=O)(=O)NCC2CCCO2)c1
InChIInChI=1S/C17H24ClN3O5S/c1-11(2)8-16(22)20-21-17(23)12-5-6-14(18)15(9-12)27(24,25)19-10-13-4-3-7-26-13/h5-6,9,11,13,19H,3-4,7-8,10H2,1-2H3,(H,20,22)(H,21,23)
InChIKeyHGYNJLVFLWRAIC-UHFFFAOYSA-N
XLogP1.60
TPSA113.60 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.92
LogP ≤ 51.60
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-chloro-N-(3-methylbutyl)-3-(oxolan-2-ylmethylsulfamoyl)benzamide
CID 46514472
4-chloro-3-(oxolan-2-ylmethylsulfamoyl)-N-(1-phenylethyl)benzamide
CID 55346360
2-chloro-5-[[[2-(3-methylphenoxy)acetyl]amino]carbamoyl]-N-(oxolan-2-ylmethyl)benzenesulfonamide
CID 55350687
propan-2-yl 2-[[4-chloro-3-(oxolan-2-ylmethylsulfamoyl)benzoyl]amino]acetate
CID 56547063
4-chloro-3-[[(2S)-oxolan-2-yl]methylsulfamoyl]benzoate
CID 2095487
4-chloro-N-[1-(2,5-dimethylphenyl)ethyl]-3-(oxolan-2-ylmethylsulfamoyl)benzamide
CID 55349787
4-chloro-N-(2,4-dimethylphenyl)-3-[[(2S)-oxolan-2-yl]methylsulfamoyl]benzamide
CID 9342591
4-chloro-N-[(4-methylphenyl)methyl]-3-[[(2S)-oxolan-2-yl]methylsulfamoyl]benzamide
CID 9473645
[1-oxo-1-(propan-2-ylamino)propan-2-yl] 4-chloro-3-(oxolan-2-ylmethylsulfamoyl)benzoate
CID 55366048
4-chloro-N-[(4-methoxyphenyl)methyl]-3-(oxolan-2-ylmethylsulfamoyl)benzamide
CID 46514436
N-[(1S)-1-(1-benzofuran-2-yl)ethyl]-4-chloro-3-[[(2S)-oxolan-2-yl]methylsulfamoyl]benzamide
CID 41139387
4-chloro-3-(oxolan-2-ylmethylsulfamoyl)-N-[(4-propan-2-yloxyphenyl)methyl]benzamide
CID 55588157

Frequently Asked Questions

What is the IUPAC name of 2-chloro-5-[(3-methylbutanoylamino)carbamoyl]-N-(oxolan-2-ylmethyl)benzenesulfonamide?
The IUPAC name of 2-chloro-5-[(3-methylbutanoylamino)carbamoyl]-N-(oxolan-2-ylmethyl)benzenesulfonamide (CID 46514467) is 2-chloro-5-[(3-methylbutanoylamino)carbamoyl]-N-(oxolan-2-ylmethyl)benzenesulfonamide.
What is the SMILES notation for 2-chloro-5-[(3-methylbutanoylamino)carbamoyl]-N-(oxolan-2-ylmethyl)benzenesulfonamide?
The canonical SMILES for 2-chloro-5-[(3-methylbutanoylamino)carbamoyl]-N-(oxolan-2-ylmethyl)benzenesulfonamide is CC(C)CC(=O)NNC(=O)c1ccc(Cl)c(S(=O)(=O)NCC2CCCO2)c1.
What is the InChIKey of 2-chloro-5-[(3-methylbutanoylamino)carbamoyl]-N-(oxolan-2-ylmethyl)benzenesulfonamide?
The InChIKey is HGYNJLVFLWRAIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24ClN3O5S/c1-11(2)8-16(22)20-21-17(23)12-5-6-14(18)15(9-12)27(24,25)19-10-13-4-3-7-26-13/h5-6,9,11,13,19H,3-4,7-8,10H2,1-2H3,(H,20,22)(H,21,23).
What are the key properties of 2-chloro-5-[(3-methylbutanoylamino)carbamoyl]-N-(oxolan-2-ylmethyl)benzenesulfonamide?
2-chloro-5-[(3-methylbutanoylamino)carbamoyl]-N-(oxolan-2-ylmethyl)benzenesulfonamide has a molecular weight of 417.92 g/mol, XLogP of 1.60, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-5-[(3-methylbutanoylamino)carbamoyl]-N-(oxolan-2-ylmethyl)benzenesulfonamide is sourced from PubChem (CID 46514467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).