N-butyl-N-(1,1-dioxothiolan-3-yl)-3-[(4-methylphenyl)sulfamoyl]benzamide

C22H28N2O5S2 — CID 55520088

IUPACN-butyl-N-(1,1-dioxothiolan-3-yl)-3-[(4-methylphenyl)sulfamoyl]benzamide
SMILESCCCCN(C(=O)c1cccc(S(=O)(=O)Nc2ccc(C)cc2)c1)C1CCS(=O)(=O)C1
InChIInChI=1S/C22H28N2O5S2/c1-3-4-13-24(20-12-14-30(26,27)16-20)22(25)18-6-5-7-21(15-18)31(28,29)23-19-10-8-17(2)9-11-19/h5-11,15,20,23H,3-4,12-14,16H2,1-2H3
InChIKeyXIZRGAWLJQCETK-UHFFFAOYSA-N
MW464.61 g/mol
LogP3.23
Rot. Bonds8

About N-butyl-N-(1,1-dioxothiolan-3-yl)-3-[(4-methylphenyl)sulfamoyl]benzamide

N-butyl-N-(1,1-dioxothiolan-3-yl)-3-[(4-methylphenyl)sulfamoyl]benzamide (PubChem CID 55520088) has the molecular formula C22H28N2O5S2 and a molecular weight of 464.61 g/mol. Its IUPAC name is N-butyl-N-(1,1-dioxothiolan-3-yl)-3-[(4-methylphenyl)sulfamoyl]benzamide.

Molecular Properties

Compound NameN-butyl-N-(1,1-dioxothiolan-3-yl)-3-[(4-methylphenyl)sulfamoyl]benzamide
PubChem CID55520088
Molecular FormulaC22H28N2O5S2
Molecular Weight464.61 g/mol
Exact Mass464.14
IUPAC NameN-butyl-N-(1,1-dioxothiolan-3-yl)-3-[(4-methylphenyl)sulfamoyl]benzamide
SMILESCCCCN(C(=O)c1cccc(S(=O)(=O)Nc2ccc(C)cc2)c1)C1CCS(=O)(=O)C1
InChIInChI=1S/C22H28N2O5S2/c1-3-4-13-24(20-12-14-30(26,27)16-20)22(25)18-6-5-7-21(15-18)31(28,29)23-19-10-8-17(2)9-11-19/h5-11,15,20,23H,3-4,12-14,16H2,1-2H3
InChIKeyXIZRGAWLJQCETK-UHFFFAOYSA-N
XLogP3.23
TPSA100.62 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.61
LogP ≤ 53.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-butyl-N-(1,1-dioxothiolan-3-yl)-3-iodobenzamide
CID 55377393
N-butyl-N-(1,1-dioxothiolan-3-yl)-5-[(4-methoxyphenyl)sulfamoyl]-2-methylbenzamide
CID 55520186
N-butyl-N-(1,1-dioxothiolan-3-yl)-4-(thiophen-2-ylsulfonylamino)benzamide
CID 55984153
N-butyl-N-(1,1-dioxothiolan-3-yl)-3-(trifluoromethyl)benzamide
CID 18573610
N-butyl-3-(cyclopropanecarbonylamino)-N-(1,1-dioxothiolan-3-yl)benzamide
CID 51321300
N-butyl-N-[(3R)-1,1-dioxothiolan-3-yl]-3,4-dimethylbenzamide
CID 7259541
[2-[[(3R)-1,1-dioxothiolan-3-yl]-ethylamino]-2-oxoethyl] 3-[(4-methylphenyl)sulfonylamino]benzoate
CID 25348410
N-butyl-3-(diethylsulfamoyl)-N-(1,1-dioxothiolan-3-yl)-4-fluorobenzamide
CID 55507710
N-butyl-N-(1,1-dioxothiolan-3-yl)-2-fluoro-5-(propan-2-ylsulfamoyl)benzamide
CID 55607998
N-butyl-N-(1,1-dioxothiolan-3-yl)-4-(furan-2-ylmethylsulfamoyl)benzamide
CID 55984401
N-butyl-N-(1,1-dioxothiolan-3-yl)-2,6-difluorobenzamide
CID 18573594
N-[[1-(dimethylamino)cyclohexyl]methyl]-3-[(4-methylphenyl)sulfamoyl]benzamide
CID 2501045

Frequently Asked Questions

What is the IUPAC name of N-butyl-N-(1,1-dioxothiolan-3-yl)-3-[(4-methylphenyl)sulfamoyl]benzamide?
The IUPAC name of N-butyl-N-(1,1-dioxothiolan-3-yl)-3-[(4-methylphenyl)sulfamoyl]benzamide (CID 55520088) is N-butyl-N-(1,1-dioxothiolan-3-yl)-3-[(4-methylphenyl)sulfamoyl]benzamide.
What is the SMILES notation for N-butyl-N-(1,1-dioxothiolan-3-yl)-3-[(4-methylphenyl)sulfamoyl]benzamide?
The canonical SMILES for N-butyl-N-(1,1-dioxothiolan-3-yl)-3-[(4-methylphenyl)sulfamoyl]benzamide is CCCCN(C(=O)c1cccc(S(=O)(=O)Nc2ccc(C)cc2)c1)C1CCS(=O)(=O)C1.
What is the InChIKey of N-butyl-N-(1,1-dioxothiolan-3-yl)-3-[(4-methylphenyl)sulfamoyl]benzamide?
The InChIKey is XIZRGAWLJQCETK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N2O5S2/c1-3-4-13-24(20-12-14-30(26,27)16-20)22(25)18-6-5-7-21(15-18)31(28,29)23-19-10-8-17(2)9-11-19/h5-11,15,20,23H,3-4,12-14,16H2,1-2H3.
What are the key properties of N-butyl-N-(1,1-dioxothiolan-3-yl)-3-[(4-methylphenyl)sulfamoyl]benzamide?
N-butyl-N-(1,1-dioxothiolan-3-yl)-3-[(4-methylphenyl)sulfamoyl]benzamide has a molecular weight of 464.61 g/mol, XLogP of 3.23, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-butyl-N-(1,1-dioxothiolan-3-yl)-3-[(4-methylphenyl)sulfamoyl]benzamide is sourced from PubChem (CID 55520088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).