N-[2-[3-(1,3-benzothiazol-2-yl)propylamino]-2-oxoethyl]-3-(dimethylsulfamoyl)benzamide

C21H24N4O4S2 — CID 55492058

IUPACN-[2-[3-(1,3-benzothiazol-2-yl)propylamino]-2-oxoethyl]-3-(dimethylsulfamoyl)benzamide
SMILESCN(C)S(=O)(=O)c1cccc(C(=O)NCC(=O)NCCCc2nc3ccccc3s2)c1
InChIInChI=1S/C21H24N4O4S2/c1-25(2)31(28,29)16-8-5-7-15(13-16)21(27)23-14-19(26)22-12-6-11-20-24-17-9-3-4-10-18(17)30-20/h3-5,7-10,13H,6,11-12,14H2,1-2H3,(H,22,26)(H,23,27)
InChIKeyISNXAGUSKRHAKR-UHFFFAOYSA-N
MW460.58 g/mol
LogP2.03
Rot. Bonds9

About N-[2-[3-(1,3-benzothiazol-2-yl)propylamino]-2-oxoethyl]-3-(dimethylsulfamoyl)benzamide

N-[2-[3-(1,3-benzothiazol-2-yl)propylamino]-2-oxoethyl]-3-(dimethylsulfamoyl)benzamide (PubChem CID 55492058) has the molecular formula C21H24N4O4S2 and a molecular weight of 460.58 g/mol. Its IUPAC name is N-[2-[3-(1,3-benzothiazol-2-yl)propylamino]-2-oxoethyl]-3-(dimethylsulfamoyl)benzamide.

Molecular Properties

Compound NameN-[2-[3-(1,3-benzothiazol-2-yl)propylamino]-2-oxoethyl]-3-(dimethylsulfamoyl)benzamide
PubChem CID55492058
Molecular FormulaC21H24N4O4S2
Molecular Weight460.58 g/mol
Exact Mass460.12
IUPAC NameN-[2-[3-(1,3-benzothiazol-2-yl)propylamino]-2-oxoethyl]-3-(dimethylsulfamoyl)benzamide
SMILESCN(C)S(=O)(=O)c1cccc(C(=O)NCC(=O)NCCCc2nc3ccccc3s2)c1
InChIInChI=1S/C21H24N4O4S2/c1-25(2)31(28,29)16-8-5-7-15(13-16)21(27)23-14-19(26)22-12-6-11-20-24-17-9-3-4-10-18(17)30-20/h3-5,7-10,13H,6,11-12,14H2,1-2H3,(H,22,26)(H,23,27)
InChIKeyISNXAGUSKRHAKR-UHFFFAOYSA-N
XLogP2.03
TPSA108.47 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.58
LogP ≤ 52.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-[3-(1,3-benzothiazol-2-yl)propyl]-3-(methanesulfonamido)benzamide
CID 43069950
4-(1,3-benzothiazol-2-yl)-N-[5-(dimethylsulfamoyl)-2-methylphenyl]butanamide
CID 8896882
N-[2-[2-(1,3-benzothiazol-2-yl)ethylamino]-2-oxoethyl]-3,4-dichlorobenzamide
CID 78830046
N-[3-(1,3-benzothiazol-2-yl)propyl]-2-[[3-(trifluoromethyl)phenyl]sulfonylamino]acetamide
CID 55520288
N-(1,3-benzothiazol-2-ylmethyl)-3-[ethyl(phenyl)sulfamoyl]benzamide
CID 38136843
3-(dimethylsulfamoyl)-N-[2-[3-(3-methylphenoxy)propylamino]-2-oxoethyl]benzamide
CID 24552788
3-(dimethylsulfamoyl)-N-[2-oxo-2-[[(2R)-2-phenylpropyl]amino]ethyl]benzamide
CID 8624154
N-[2-(1,3-benzothiazol-2-yl)ethyl]-3-methylbenzamide
CID 51207900
2-[[3-(dimethylsulfamoyl)benzoyl]amino]acetate
CID 2456562
2-[[3-(dimethylsulfamoyl)benzoyl]amino]acetic acid
CID 2456563
3-(dimethylsulfamoyl)-N-[2-[(2-methylphenyl)methylamino]-2-oxoethyl]benzamide
CID 18114783
N-[3-(1,3-benzothiazol-2-yl)propyl]-2-(3-methoxyphenyl)acetamide
CID 46426483

Frequently Asked Questions

What is the IUPAC name of N-[2-[3-(1,3-benzothiazol-2-yl)propylamino]-2-oxoethyl]-3-(dimethylsulfamoyl)benzamide?
The IUPAC name of N-[2-[3-(1,3-benzothiazol-2-yl)propylamino]-2-oxoethyl]-3-(dimethylsulfamoyl)benzamide (CID 55492058) is N-[2-[3-(1,3-benzothiazol-2-yl)propylamino]-2-oxoethyl]-3-(dimethylsulfamoyl)benzamide.
What is the SMILES notation for N-[2-[3-(1,3-benzothiazol-2-yl)propylamino]-2-oxoethyl]-3-(dimethylsulfamoyl)benzamide?
The canonical SMILES for N-[2-[3-(1,3-benzothiazol-2-yl)propylamino]-2-oxoethyl]-3-(dimethylsulfamoyl)benzamide is CN(C)S(=O)(=O)c1cccc(C(=O)NCC(=O)NCCCc2nc3ccccc3s2)c1.
What is the InChIKey of N-[2-[3-(1,3-benzothiazol-2-yl)propylamino]-2-oxoethyl]-3-(dimethylsulfamoyl)benzamide?
The InChIKey is ISNXAGUSKRHAKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N4O4S2/c1-25(2)31(28,29)16-8-5-7-15(13-16)21(27)23-14-19(26)22-12-6-11-20-24-17-9-3-4-10-18(17)30-20/h3-5,7-10,13H,6,11-12,14H2,1-2H3,(H,22,26)(H,23,27).
What are the key properties of N-[2-[3-(1,3-benzothiazol-2-yl)propylamino]-2-oxoethyl]-3-(dimethylsulfamoyl)benzamide?
N-[2-[3-(1,3-benzothiazol-2-yl)propylamino]-2-oxoethyl]-3-(dimethylsulfamoyl)benzamide has a molecular weight of 460.58 g/mol, XLogP of 2.03, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[3-(1,3-benzothiazol-2-yl)propylamino]-2-oxoethyl]-3-(dimethylsulfamoyl)benzamide is sourced from PubChem (CID 55492058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).