4-chloro-N-[1-(2,5-dimethylphenyl)ethyl]-3-(oxolan-2-ylmethylsulfamoyl)benzamide

C22H27ClN2O4S — CID 55349787

IUPAC4-chloro-N-[1-(2,5-dimethylphenyl)ethyl]-3-(oxolan-2-ylmethylsulfamoyl)benzamide
SMILESCc1ccc(C)c(C(C)NC(=O)c2ccc(Cl)c(S(=O)(=O)NCC3CCCO3)c2)c1
InChIInChI=1S/C22H27ClN2O4S/c1-14-6-7-15(2)19(11-14)16(3)25-22(26)17-8-9-20(23)21(12-17)30(27,28)24-13-18-5-4-10-29-18/h6-9,11-12,16,18,24H,4-5,10,13H2,1-3H3,(H,25,26)
InChIKeyVPKFYFSHFVGRRB-UHFFFAOYSA-N
MW450.99 g/mol
LogP3.91
Rot. Bonds7

About 4-chloro-N-[1-(2,5-dimethylphenyl)ethyl]-3-(oxolan-2-ylmethylsulfamoyl)benzamide

4-chloro-N-[1-(2,5-dimethylphenyl)ethyl]-3-(oxolan-2-ylmethylsulfamoyl)benzamide (PubChem CID 55349787) has the molecular formula C22H27ClN2O4S and a molecular weight of 450.99 g/mol. Its IUPAC name is 4-chloro-N-[1-(2,5-dimethylphenyl)ethyl]-3-(oxolan-2-ylmethylsulfamoyl)benzamide.

Molecular Properties

Compound Name4-chloro-N-[1-(2,5-dimethylphenyl)ethyl]-3-(oxolan-2-ylmethylsulfamoyl)benzamide
PubChem CID55349787
Molecular FormulaC22H27ClN2O4S
Molecular Weight450.99 g/mol
Exact Mass450.14
IUPAC Name4-chloro-N-[1-(2,5-dimethylphenyl)ethyl]-3-(oxolan-2-ylmethylsulfamoyl)benzamide
SMILESCc1ccc(C)c(C(C)NC(=O)c2ccc(Cl)c(S(=O)(=O)NCC3CCCO3)c2)c1
InChIInChI=1S/C22H27ClN2O4S/c1-14-6-7-15(2)19(11-14)16(3)25-22(26)17-8-9-20(23)21(12-17)30(27,28)24-13-18-5-4-10-29-18/h6-9,11-12,16,18,24H,4-5,10,13H2,1-3H3,(H,25,26)
InChIKeyVPKFYFSHFVGRRB-UHFFFAOYSA-N
XLogP3.91
TPSA84.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.99
LogP ≤ 53.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

4-chloro-3-(oxolan-2-ylmethylsulfamoyl)-N-(1-phenylethyl)benzamide
CID 55346360
4-chloro-N-(2,4-dimethylphenyl)-3-[[(2S)-oxolan-2-yl]methylsulfamoyl]benzamide
CID 9342591
N-[(1S)-1-(1-benzofuran-2-yl)ethyl]-4-chloro-3-[[(2S)-oxolan-2-yl]methylsulfamoyl]benzamide
CID 41139387
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-3-[[(2S)-oxolan-2-yl]methylsulfamoyl]benzoate
CID 2095487
2-chloro-5-[(3-methylbutanoylamino)carbamoyl]-N-(oxolan-2-ylmethyl)benzenesulfonamide
CID 46514467
N-[1-(2-methoxy-5-methylphenyl)ethyl]-4-(oxolan-2-ylmethylsulfamoyl)benzamide
CID 55408917
propan-2-yl 2-[[4-chloro-3-(oxolan-2-ylmethylsulfamoyl)benzoyl]amino]acetate
CID 56547063
[1-oxo-1-(propan-2-ylamino)propan-2-yl] 4-chloro-3-(oxolan-2-ylmethylsulfamoyl)benzoate
CID 55366048
4-chloro-N-[3-(3-methylphenoxy)propyl]-3-(oxolan-2-ylmethylsulfamoyl)benzamide
CID 42923752
2-chloro-5-[[[2-(3-methylphenoxy)acetyl]amino]carbamoyl]-N-(oxolan-2-ylmethyl)benzenesulfonamide
CID 55350687

Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-[1-(2,5-dimethylphenyl)ethyl]-3-(oxolan-2-ylmethylsulfamoyl)benzamide?
The IUPAC name of 4-chloro-N-[1-(2,5-dimethylphenyl)ethyl]-3-(oxolan-2-ylmethylsulfamoyl)benzamide (CID 55349787) is 4-chloro-N-[1-(2,5-dimethylphenyl)ethyl]-3-(oxolan-2-ylmethylsulfamoyl)benzamide.
What is the SMILES notation for 4-chloro-N-[1-(2,5-dimethylphenyl)ethyl]-3-(oxolan-2-ylmethylsulfamoyl)benzamide?
The canonical SMILES for 4-chloro-N-[1-(2,5-dimethylphenyl)ethyl]-3-(oxolan-2-ylmethylsulfamoyl)benzamide is Cc1ccc(C)c(C(C)NC(=O)c2ccc(Cl)c(S(=O)(=O)NCC3CCCO3)c2)c1.
What is the InChIKey of 4-chloro-N-[1-(2,5-dimethylphenyl)ethyl]-3-(oxolan-2-ylmethylsulfamoyl)benzamide?
The InChIKey is VPKFYFSHFVGRRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27ClN2O4S/c1-14-6-7-15(2)19(11-14)16(3)25-22(26)17-8-9-20(23)21(12-17)30(27,28)24-13-18-5-4-10-29-18/h6-9,11-12,16,18,24H,4-5,10,13H2,1-3H3,(H,25,26).
What are the key properties of 4-chloro-N-[1-(2,5-dimethylphenyl)ethyl]-3-(oxolan-2-ylmethylsulfamoyl)benzamide?
4-chloro-N-[1-(2,5-dimethylphenyl)ethyl]-3-(oxolan-2-ylmethylsulfamoyl)benzamide has a molecular weight of 450.99 g/mol, XLogP of 3.91, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-[1-(2,5-dimethylphenyl)ethyl]-3-(oxolan-2-ylmethylsulfamoyl)benzamide is sourced from PubChem (CID 55349787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).