4-chloro-N-[3-(3-methylphenoxy)propyl]-3-(oxolan-2-ylmethylsulfamoyl)benzamide

C22H27ClN2O5S — CID 42923752

IUPAC4-chloro-N-[3-(3-methylphenoxy)propyl]-3-(oxolan-2-ylmethylsulfamoyl)benzamide
SMILESCc1cccc(OCCCNC(=O)c2ccc(Cl)c(S(=O)(=O)NCC3CCCO3)c2)c1
InChIInChI=1S/C22H27ClN2O5S/c1-16-5-2-6-18(13-16)29-12-4-10-24-22(26)17-8-9-20(23)21(14-17)31(27,28)25-15-19-7-3-11-30-19/h2,5-6,8-9,13-14,19,25H,3-4,7,10-12,15H2,1H3,(H,24,26)
InChIKeySBILFWDWSNSJHN-UHFFFAOYSA-N
MW466.99 g/mol
LogP3.30
Rot. Bonds10

About 4-chloro-N-[3-(3-methylphenoxy)propyl]-3-(oxolan-2-ylmethylsulfamoyl)benzamide

4-chloro-N-[3-(3-methylphenoxy)propyl]-3-(oxolan-2-ylmethylsulfamoyl)benzamide (PubChem CID 42923752) has the molecular formula C22H27ClN2O5S and a molecular weight of 466.99 g/mol. Its IUPAC name is 4-chloro-N-[3-(3-methylphenoxy)propyl]-3-(oxolan-2-ylmethylsulfamoyl)benzamide.

Molecular Properties

Compound Name4-chloro-N-[3-(3-methylphenoxy)propyl]-3-(oxolan-2-ylmethylsulfamoyl)benzamide
PubChem CID42923752
Molecular FormulaC22H27ClN2O5S
Molecular Weight466.99 g/mol
Exact Mass466.13
IUPAC Name4-chloro-N-[3-(3-methylphenoxy)propyl]-3-(oxolan-2-ylmethylsulfamoyl)benzamide
SMILESCc1cccc(OCCCNC(=O)c2ccc(Cl)c(S(=O)(=O)NCC3CCCO3)c2)c1
InChIInChI=1S/C22H27ClN2O5S/c1-16-5-2-6-18(13-16)29-12-4-10-24-22(26)17-8-9-20(23)21(14-17)31(27,28)25-15-19-7-3-11-30-19/h2,5-6,8-9,13-14,19,25H,3-4,7,10-12,15H2,1H3,(H,24,26)
InChIKeySBILFWDWSNSJHN-UHFFFAOYSA-N
XLogP3.30
TPSA93.73 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.99
LogP ≤ 53.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

2-chloro-5-[[[2-(3-methylphenoxy)acetyl]amino]carbamoyl]-N-(oxolan-2-ylmethyl)benzenesulfonamide
CID 55350687
4-chloro-N-[(3-methoxyphenyl)methyl]-3-(oxolan-2-ylmethylsulfamoyl)benzamide
CID 46799138
4-chloro-N-(3-methylbutyl)-3-(oxolan-2-ylmethylsulfamoyl)benzamide
CID 46514472
4-chloro-N-[(4-methylphenyl)methyl]-3-[[(2S)-oxolan-2-yl]methylsulfamoyl]benzamide
CID 9473645
4-chloro-N-(2,4-dimethylphenyl)-3-[[(2S)-oxolan-2-yl]methylsulfamoyl]benzamide
CID 9342591
4-chloro-N-[2-(3-methylphenoxy)ethyl]-3-pyrrolidin-1-ylsulfonylbenzamide
CID 17488166
4-chloro-N-[(4-methoxyphenyl)methyl]-3-(oxolan-2-ylmethylsulfamoyl)benzamide
CID 46514436
4-chloro-N-[1-(2,5-dimethylphenyl)ethyl]-3-(oxolan-2-ylmethylsulfamoyl)benzamide
CID 55349787
propan-2-yl 2-[[4-chloro-3-(oxolan-2-ylmethylsulfamoyl)benzoyl]amino]acetate
CID 56547063
methyl 4-chloro-3-[3-(3-methylphenoxy)propylsulfamoyl]benzoate
CID 35317371
4-chloro-N-[(5-chloro-1-methylimidazol-2-yl)methyl]-3-[[(2R)-oxolan-2-yl]methylsulfamoyl]benzamide
CID 52516203
4-chloro-3-(oxolan-2-ylmethylsulfamoyl)-N-[(4-propan-2-yloxyphenyl)methyl]benzamide
CID 55588157

Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-[3-(3-methylphenoxy)propyl]-3-(oxolan-2-ylmethylsulfamoyl)benzamide?
The IUPAC name of 4-chloro-N-[3-(3-methylphenoxy)propyl]-3-(oxolan-2-ylmethylsulfamoyl)benzamide (CID 42923752) is 4-chloro-N-[3-(3-methylphenoxy)propyl]-3-(oxolan-2-ylmethylsulfamoyl)benzamide.
What is the SMILES notation for 4-chloro-N-[3-(3-methylphenoxy)propyl]-3-(oxolan-2-ylmethylsulfamoyl)benzamide?
The canonical SMILES for 4-chloro-N-[3-(3-methylphenoxy)propyl]-3-(oxolan-2-ylmethylsulfamoyl)benzamide is Cc1cccc(OCCCNC(=O)c2ccc(Cl)c(S(=O)(=O)NCC3CCCO3)c2)c1.
What is the InChIKey of 4-chloro-N-[3-(3-methylphenoxy)propyl]-3-(oxolan-2-ylmethylsulfamoyl)benzamide?
The InChIKey is SBILFWDWSNSJHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27ClN2O5S/c1-16-5-2-6-18(13-16)29-12-4-10-24-22(26)17-8-9-20(23)21(14-17)31(27,28)25-15-19-7-3-11-30-19/h2,5-6,8-9,13-14,19,25H,3-4,7,10-12,15H2,1H3,(H,24,26).
What are the key properties of 4-chloro-N-[3-(3-methylphenoxy)propyl]-3-(oxolan-2-ylmethylsulfamoyl)benzamide?
4-chloro-N-[3-(3-methylphenoxy)propyl]-3-(oxolan-2-ylmethylsulfamoyl)benzamide has a molecular weight of 466.99 g/mol, XLogP of 3.30, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-[3-(3-methylphenoxy)propyl]-3-(oxolan-2-ylmethylsulfamoyl)benzamide is sourced from PubChem (CID 42923752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).