N-[3-(dimethylsulfamoyl)-4-ethoxyphenyl]-4-(1,3-dithian-2-yl)benzamide

C21H26N2O4S3 — CID 26421884

IUPACN-[3-(dimethylsulfamoyl)-4-ethoxyphenyl]-4-(1,3-dithian-2-yl)benzamide
SMILESCCOc1ccc(NC(=O)c2ccc(C3SCCCS3)cc2)cc1S(=O)(=O)N(C)C
InChIInChI=1S/C21H26N2O4S3/c1-4-27-18-11-10-17(14-19(18)30(25,26)23(2)3)22-20(24)15-6-8-16(9-7-15)21-28-12-5-13-29-21/h6-11,14,21H,4-5,12-13H2,1-3H3,(H,22,24)
InChIKeyNEMFHBAFAMOHBH-UHFFFAOYSA-N
MW466.65 g/mol
LogP4.46
Rot. Bonds7

About N-[3-(dimethylsulfamoyl)-4-ethoxyphenyl]-4-(1,3-dithian-2-yl)benzamide

N-[3-(dimethylsulfamoyl)-4-ethoxyphenyl]-4-(1,3-dithian-2-yl)benzamide (PubChem CID 26421884) has the molecular formula C21H26N2O4S3 and a molecular weight of 466.65 g/mol. Its IUPAC name is N-[3-(dimethylsulfamoyl)-4-ethoxyphenyl]-4-(1,3-dithian-2-yl)benzamide.

Molecular Properties

Compound NameN-[3-(dimethylsulfamoyl)-4-ethoxyphenyl]-4-(1,3-dithian-2-yl)benzamide
PubChem CID26421884
Molecular FormulaC21H26N2O4S3
Molecular Weight466.65 g/mol
Exact Mass466.11
IUPAC NameN-[3-(dimethylsulfamoyl)-4-ethoxyphenyl]-4-(1,3-dithian-2-yl)benzamide
SMILESCCOc1ccc(NC(=O)c2ccc(C3SCCCS3)cc2)cc1S(=O)(=O)N(C)C
InChIInChI=1S/C21H26N2O4S3/c1-4-27-18-11-10-17(14-19(18)30(25,26)23(2)3)22-20(24)15-6-8-16(9-7-15)21-28-12-5-13-29-21/h6-11,14,21H,4-5,12-13H2,1-3H3,(H,22,24)
InChIKeyNEMFHBAFAMOHBH-UHFFFAOYSA-N
XLogP4.46
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.65
LogP ≤ 54.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-[3-(dimethylsulfamoyl)-4-ethoxyphenyl]-4-(trifluoromethyl)benzamide
CID 9470026
N-[3-(dimethylsulfamoyl)-4-ethoxyphenyl]-4-propan-2-ylbenzamide
CID 9470040
N-[3-(dimethylsulfamoyl)-4-ethoxyphenyl]-5,6,7,8-tetrahydronaphthalene-2-carboxamide
CID 9470148
4-[(carbamoylamino)methyl]-N-[3-(dimethylsulfamoyl)-4-ethoxyphenyl]benzamide
CID 31743702
N-[3-(dimethylsulfamoyl)-4-ethoxyphenyl]-3,5-dimethylbenzamide
CID 26421618
N-[3-(dimethylsulfamoyl)-4-ethoxyphenyl]cyclopropanecarboxamide
CID 9470209
4-(dimethylsulfamoyl)-N-[3-(1,3-dithian-2-yl)phenyl]benzamide
CID 27842666
4-tert-butyl-N-[3-[3-(dimethylsulfamoyl)-4-ethoxyanilino]-3-oxopropyl]benzamide
CID 26421713
4-[[2-[3-(dimethylsulfamoyl)-4-ethoxyanilino]acetyl]amino]-N-methylbenzamide
CID 25333324
4-bromo-N-[3-(dimethylsulfamoyl)-4-ethoxyphenyl]-1H-pyrrole-2-carboxamide
CID 134040694
N-[3-(dimethylsulfamoyl)-4-methylphenyl]-4-ethoxybenzamide
CID 3635933
4-[[3-(dimethylsulfamoyl)-4-ethoxyphenyl]carbamoyl]cyclohexane-1-carboxylic acid
CID 120672346

Frequently Asked Questions

What is the IUPAC name of N-[3-(dimethylsulfamoyl)-4-ethoxyphenyl]-4-(1,3-dithian-2-yl)benzamide?
The IUPAC name of N-[3-(dimethylsulfamoyl)-4-ethoxyphenyl]-4-(1,3-dithian-2-yl)benzamide (CID 26421884) is N-[3-(dimethylsulfamoyl)-4-ethoxyphenyl]-4-(1,3-dithian-2-yl)benzamide.
What is the SMILES notation for N-[3-(dimethylsulfamoyl)-4-ethoxyphenyl]-4-(1,3-dithian-2-yl)benzamide?
The canonical SMILES for N-[3-(dimethylsulfamoyl)-4-ethoxyphenyl]-4-(1,3-dithian-2-yl)benzamide is CCOc1ccc(NC(=O)c2ccc(C3SCCCS3)cc2)cc1S(=O)(=O)N(C)C.
What is the InChIKey of N-[3-(dimethylsulfamoyl)-4-ethoxyphenyl]-4-(1,3-dithian-2-yl)benzamide?
The InChIKey is NEMFHBAFAMOHBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N2O4S3/c1-4-27-18-11-10-17(14-19(18)30(25,26)23(2)3)22-20(24)15-6-8-16(9-7-15)21-28-12-5-13-29-21/h6-11,14,21H,4-5,12-13H2,1-3H3,(H,22,24).
What are the key properties of N-[3-(dimethylsulfamoyl)-4-ethoxyphenyl]-4-(1,3-dithian-2-yl)benzamide?
N-[3-(dimethylsulfamoyl)-4-ethoxyphenyl]-4-(1,3-dithian-2-yl)benzamide has a molecular weight of 466.65 g/mol, XLogP of 4.46, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(dimethylsulfamoyl)-4-ethoxyphenyl]-4-(1,3-dithian-2-yl)benzamide is sourced from PubChem (CID 26421884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).