[1-(azepan-1-yl)-1-oxopropan-2-yl] 4-chloro-3-(oxolan-2-ylmethylsulfamoyl)benzoate

C21H29ClN2O6S — CID 55422049

IUPAC[1-(azepan-1-yl)-1-oxopropan-2-yl] 4-chloro-3-(oxolan-2-ylmethylsulfamoyl)benzoate
SMILESCC(OC(=O)c1ccc(Cl)c(S(=O)(=O)NCC2CCCO2)c1)C(=O)N1CCCCCC1
InChIInChI=1S/C21H29ClN2O6S/c1-15(20(25)24-10-4-2-3-5-11-24)30-21(26)16-8-9-18(22)19(13-16)31(27,28)23-14-17-7-6-12-29-17/h8-9,13,15,17,23H,2-7,10-12,14H2,1H3
InChIKeyMMZLSVBCDFXOJK-UHFFFAOYSA-N
MW472.99 g/mol
LogP2.75
Rot. Bonds7

About [1-(azepan-1-yl)-1-oxopropan-2-yl] 4-chloro-3-(oxolan-2-ylmethylsulfamoyl)benzoate

[1-(azepan-1-yl)-1-oxopropan-2-yl] 4-chloro-3-(oxolan-2-ylmethylsulfamoyl)benzoate (PubChem CID 55422049) has the molecular formula C21H29ClN2O6S and a molecular weight of 472.99 g/mol. Its IUPAC name is [1-(azepan-1-yl)-1-oxopropan-2-yl] 4-chloro-3-(oxolan-2-ylmethylsulfamoyl)benzoate.

Molecular Properties

Compound Name[1-(azepan-1-yl)-1-oxopropan-2-yl] 4-chloro-3-(oxolan-2-ylmethylsulfamoyl)benzoate
PubChem CID55422049
Molecular FormulaC21H29ClN2O6S
Molecular Weight472.99 g/mol
Exact Mass472.14
IUPAC Name[1-(azepan-1-yl)-1-oxopropan-2-yl] 4-chloro-3-(oxolan-2-ylmethylsulfamoyl)benzoate
SMILESCC(OC(=O)c1ccc(Cl)c(S(=O)(=O)NCC2CCCO2)c1)C(=O)N1CCCCCC1
InChIInChI=1S/C21H29ClN2O6S/c1-15(20(25)24-10-4-2-3-5-11-24)30-21(26)16-8-9-18(22)19(13-16)31(27,28)23-14-17-7-6-12-29-17/h8-9,13,15,17,23H,2-7,10-12,14H2,1H3
InChIKeyMMZLSVBCDFXOJK-UHFFFAOYSA-N
XLogP2.75
TPSA102.01 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.99
LogP ≤ 52.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze [1-(azepan-1-yl)-1-oxopropan-2-yl] 4-chloro-3-(oxolan-2-ylmethylsulfamoyl)benzoate with MolForge

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Related Compounds

[1-oxo-1-(propan-2-ylamino)propan-2-yl] 4-chloro-3-(oxolan-2-ylmethylsulfamoyl)benzoate
CID 55366048
[(2S)-1-(azepan-1-yl)-1-oxopropan-2-yl] 4-chloro-3-(methylsulfamoyl)benzoate
CID 8884869
[1-oxo-1-(pyrimidin-2-ylamino)propan-2-yl] 4-chloro-3-(oxolan-2-ylmethylsulfamoyl)benzoate
CID 55485533
2-chloro-5-(4-methoxypiperidine-1-carbonyl)-N-(oxolan-2-ylmethyl)benzenesulfonamide
CID 55485002
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-(3-methylbutyl)-3-(oxolan-2-ylmethylsulfamoyl)benzamide
CID 46514472
methyl 3-chloro-4-[[(2R)-oxolan-2-yl]methylsulfamoyl]benzoate
CID 94812444
methyl 3-chloro-4-[[(2S)-oxolan-2-yl]methylsulfamoyl]benzoate
CID 94812443
[(3S)-2-oxooxolan-3-yl] 4-chloro-3-[[(2R)-oxolan-2-yl]methylsulfamoyl]benzoate
CID 8645553
2-chloro-5-[(3-methylbutanoylamino)carbamoyl]-N-(oxolan-2-ylmethyl)benzenesulfonamide
CID 46514467
4-chloro-3-(oxolan-2-ylmethylsulfamoyl)-N-(1-phenylethyl)benzamide
CID 55346360

Frequently Asked Questions

What is the IUPAC name of [1-(azepan-1-yl)-1-oxopropan-2-yl] 4-chloro-3-(oxolan-2-ylmethylsulfamoyl)benzoate?
The IUPAC name of [1-(azepan-1-yl)-1-oxopropan-2-yl] 4-chloro-3-(oxolan-2-ylmethylsulfamoyl)benzoate (CID 55422049) is [1-(azepan-1-yl)-1-oxopropan-2-yl] 4-chloro-3-(oxolan-2-ylmethylsulfamoyl)benzoate.
What is the SMILES notation for [1-(azepan-1-yl)-1-oxopropan-2-yl] 4-chloro-3-(oxolan-2-ylmethylsulfamoyl)benzoate?
The canonical SMILES for [1-(azepan-1-yl)-1-oxopropan-2-yl] 4-chloro-3-(oxolan-2-ylmethylsulfamoyl)benzoate is CC(OC(=O)c1ccc(Cl)c(S(=O)(=O)NCC2CCCO2)c1)C(=O)N1CCCCCC1.
What is the InChIKey of [1-(azepan-1-yl)-1-oxopropan-2-yl] 4-chloro-3-(oxolan-2-ylmethylsulfamoyl)benzoate?
The InChIKey is MMZLSVBCDFXOJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29ClN2O6S/c1-15(20(25)24-10-4-2-3-5-11-24)30-21(26)16-8-9-18(22)19(13-16)31(27,28)23-14-17-7-6-12-29-17/h8-9,13,15,17,23H,2-7,10-12,14H2,1H3.
What are the key properties of [1-(azepan-1-yl)-1-oxopropan-2-yl] 4-chloro-3-(oxolan-2-ylmethylsulfamoyl)benzoate?
[1-(azepan-1-yl)-1-oxopropan-2-yl] 4-chloro-3-(oxolan-2-ylmethylsulfamoyl)benzoate has a molecular weight of 472.99 g/mol, XLogP of 2.75, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(azepan-1-yl)-1-oxopropan-2-yl] 4-chloro-3-(oxolan-2-ylmethylsulfamoyl)benzoate is sourced from PubChem (CID 55422049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).