N-[[3-(butanoylamino)phenyl]methyl]-3-(dimethylsulfamoyl)-4,5-dimethylbenzamide

C22H29N3O4S — CID 55782609

IUPACN-[[3-(butanoylamino)phenyl]methyl]-3-(dimethylsulfamoyl)-4,5-dimethylbenzamide
SMILESCCCC(=O)Nc1cccc(CNC(=O)c2cc(C)c(C)c(S(=O)(=O)N(C)C)c2)c1
InChIInChI=1S/C22H29N3O4S/c1-6-8-21(26)24-19-10-7-9-17(12-19)14-23-22(27)18-11-15(2)16(3)20(13-18)30(28,29)25(4)5/h7,9-13H,6,8,14H2,1-5H3,(H,23,27)(H,24,26)
InChIKeyMSLOVKIWKSGFHN-UHFFFAOYSA-N
MW431.56 g/mol
LogP3.22
Rot. Bonds8

About N-[[3-(butanoylamino)phenyl]methyl]-3-(dimethylsulfamoyl)-4,5-dimethylbenzamide

N-[[3-(butanoylamino)phenyl]methyl]-3-(dimethylsulfamoyl)-4,5-dimethylbenzamide (PubChem CID 55782609) has the molecular formula C22H29N3O4S and a molecular weight of 431.56 g/mol. Its IUPAC name is N-[[3-(butanoylamino)phenyl]methyl]-3-(dimethylsulfamoyl)-4,5-dimethylbenzamide.

Molecular Properties

Compound NameN-[[3-(butanoylamino)phenyl]methyl]-3-(dimethylsulfamoyl)-4,5-dimethylbenzamide
PubChem CID55782609
Molecular FormulaC22H29N3O4S
Molecular Weight431.56 g/mol
Exact Mass431.19
IUPAC NameN-[[3-(butanoylamino)phenyl]methyl]-3-(dimethylsulfamoyl)-4,5-dimethylbenzamide
SMILESCCCC(=O)Nc1cccc(CNC(=O)c2cc(C)c(C)c(S(=O)(=O)N(C)C)c2)c1
InChIInChI=1S/C22H29N3O4S/c1-6-8-21(26)24-19-10-7-9-17(12-19)14-23-22(27)18-11-15(2)16(3)20(13-18)30(28,29)25(4)5/h7,9-13H,6,8,14H2,1-5H3,(H,23,27)(H,24,26)
InChIKeyMSLOVKIWKSGFHN-UHFFFAOYSA-N
XLogP3.22
TPSA95.58 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.56
LogP ≤ 53.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-[[3-(butanoylamino)phenyl]methyl]-2-methylsulfonylbenzamide
CID 87001535
3-(dimethylsulfamoyl)-4,5-dimethyl-N-[3-(pyridin-2-ylmethylcarbamoyl)phenyl]benzamide
CID 55782703
3-(dimethylsulfamoyl)-4,5-dimethyl-N-[3-(2-methylpropanoylamino)phenyl]benzamide
CID 39131564
2-benzoyl-N-[[3-(butanoylamino)phenyl]methyl]benzamide
CID 60515223
3-(dimethylsulfamoyl)-N-(3-ethynylphenyl)-4,5-dimethylbenzamide
CID 51337793
N-[[3-(butanoylamino)phenyl]methyl]-3-(prop-2-enylsulfamoyl)benzamide
CID 55844311
N-[[3-(butanoylamino)phenyl]methyl]-2-oxo-1H-pyridine-3-carboxamide
CID 60515059
3-(dimethylsulfamoyl)-4,5-dimethyl-N-[[4-(pyrrolidine-1-carbonyl)phenyl]methyl]benzamide
CID 43043512
N-[[3-(butanoylamino)phenyl]methyl]-4,6-dimethyl-1H-indole-2-carboxamide
CID 60515084
N-[[3-(butanoylamino)phenyl]methyl]-3-(thiophen-2-ylmethylsulfamoyl)benzamide
CID 55843814
N-[2-(diethylamino)ethyl]-3-(dimethylsulfamoyl)-4,5-dimethylbenzamide
CID 30550464
N-[[3-(butanoylamino)phenyl]methyl]-4-(methylamino)-3-nitrobenzamide
CID 60515221

Frequently Asked Questions

What is the IUPAC name of N-[[3-(butanoylamino)phenyl]methyl]-3-(dimethylsulfamoyl)-4,5-dimethylbenzamide?
The IUPAC name of N-[[3-(butanoylamino)phenyl]methyl]-3-(dimethylsulfamoyl)-4,5-dimethylbenzamide (CID 55782609) is N-[[3-(butanoylamino)phenyl]methyl]-3-(dimethylsulfamoyl)-4,5-dimethylbenzamide.
What is the SMILES notation for N-[[3-(butanoylamino)phenyl]methyl]-3-(dimethylsulfamoyl)-4,5-dimethylbenzamide?
The canonical SMILES for N-[[3-(butanoylamino)phenyl]methyl]-3-(dimethylsulfamoyl)-4,5-dimethylbenzamide is CCCC(=O)Nc1cccc(CNC(=O)c2cc(C)c(C)c(S(=O)(=O)N(C)C)c2)c1.
What is the InChIKey of N-[[3-(butanoylamino)phenyl]methyl]-3-(dimethylsulfamoyl)-4,5-dimethylbenzamide?
The InChIKey is MSLOVKIWKSGFHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29N3O4S/c1-6-8-21(26)24-19-10-7-9-17(12-19)14-23-22(27)18-11-15(2)16(3)20(13-18)30(28,29)25(4)5/h7,9-13H,6,8,14H2,1-5H3,(H,23,27)(H,24,26).
What are the key properties of N-[[3-(butanoylamino)phenyl]methyl]-3-(dimethylsulfamoyl)-4,5-dimethylbenzamide?
N-[[3-(butanoylamino)phenyl]methyl]-3-(dimethylsulfamoyl)-4,5-dimethylbenzamide has a molecular weight of 431.56 g/mol, XLogP of 3.22, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-(butanoylamino)phenyl]methyl]-3-(dimethylsulfamoyl)-4,5-dimethylbenzamide is sourced from PubChem (CID 55782609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).