4-[[(6-methoxy-1,3-benzothiazol-2-yl)amino]carbamoyl]-N,N-dimethylbenzenesulfonamide

C17H18N4O4S2 — CID 7105614

IUPAC4-[[(6-methoxy-1,3-benzothiazol-2-yl)amino]carbamoyl]-N,N-dimethylbenzenesulfonamide
SMILESCOc1ccc2nc(NNC(=O)c3ccc(S(=O)(=O)N(C)C)cc3)sc2c1
InChIInChI=1S/C17H18N4O4S2/c1-21(2)27(23,24)13-7-4-11(5-8-13)16(22)19-20-17-18-14-9-6-12(25-3)10-15(14)26-17/h4-10H,1-3H3,(H,18,20)(H,19,22)
InChIKeyWQUHXTZWHNJAHZ-UHFFFAOYSA-N
MW406.49 g/mol
LogP2.31
Rot. Bonds6

About 4-[[(6-methoxy-1,3-benzothiazol-2-yl)amino]carbamoyl]-N,N-dimethylbenzenesulfonamide

4-[[(6-methoxy-1,3-benzothiazol-2-yl)amino]carbamoyl]-N,N-dimethylbenzenesulfonamide (PubChem CID 7105614) has the molecular formula C17H18N4O4S2 and a molecular weight of 406.49 g/mol. Its IUPAC name is 4-[[(6-methoxy-1,3-benzothiazol-2-yl)amino]carbamoyl]-N,N-dimethylbenzenesulfonamide.

Molecular Properties

Compound Name4-[[(6-methoxy-1,3-benzothiazol-2-yl)amino]carbamoyl]-N,N-dimethylbenzenesulfonamide
PubChem CID7105614
Molecular FormulaC17H18N4O4S2
Molecular Weight406.49 g/mol
Exact Mass406.08
IUPAC Name4-[[(6-methoxy-1,3-benzothiazol-2-yl)amino]carbamoyl]-N,N-dimethylbenzenesulfonamide
SMILESCOc1ccc2nc(NNC(=O)c3ccc(S(=O)(=O)N(C)C)cc3)sc2c1
InChIInChI=1S/C17H18N4O4S2/c1-21(2)27(23,24)13-7-4-11(5-8-13)16(22)19-20-17-18-14-9-6-12(25-3)10-15(14)26-17/h4-10H,1-3H3,(H,18,20)(H,19,22)
InChIKeyWQUHXTZWHNJAHZ-UHFFFAOYSA-N
XLogP2.31
TPSA100.63 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.49
LogP ≤ 52.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

4-(dimethylsulfamoyl)-N-(6-methoxy-1,3-benzothiazol-2-yl)benzamide
CID 1356009
4-(dimethylamino)-N'-(6-methoxy-1,3-benzothiazol-2-yl)benzohydrazide
CID 43953148
4-[butyl(methyl)sulfamoyl]-N-(6-methoxy-1,3-benzothiazol-2-yl)benzamide
CID 4132032
N'-(6-methoxy-1,3-benzothiazol-2-yl)-4-[(3R)-3-methylpiperidin-1-yl]sulfonylbenzohydrazide
CID 41043740
4-methoxy-N-(6-methoxy-1,3-benzothiazol-2-yl)benzamide
CID 584682
3-[2-[(6-methoxy-1,3-benzothiazol-2-yl)amino]acetyl]-N,N-dimethylbenzenesulfonamide
CID 110828864
4-(diethylsulfamoyl)-N-[6-(dimethylsulfamoyl)-1,3-benzothiazol-2-yl]benzamide
CID 20932189
2,6-dimethoxy-N'-(6-methoxy-1,3-benzothiazol-2-yl)benzohydrazide
CID 7105623
N'-([1,3]dioxolo[4,5-f][1,3]benzothiazol-6-yl)-4-methoxybenzohydrazide
CID 43953308
N-(6-methoxy-1,3-benzothiazol-2-yl)-4-(4-methoxyphenyl)benzamide
CID 3515602
N'-(6-fluoro-1,3-benzothiazol-2-yl)-3,5-dimethoxybenzohydrazide
CID 7105629
2-[(4-fluorophenyl)sulfonyl-methylamino]-N-(6-methoxy-1,3-benzothiazol-2-yl)acetamide
CID 31287787

Frequently Asked Questions

What is the IUPAC name of 4-[[(6-methoxy-1,3-benzothiazol-2-yl)amino]carbamoyl]-N,N-dimethylbenzenesulfonamide?
The IUPAC name of 4-[[(6-methoxy-1,3-benzothiazol-2-yl)amino]carbamoyl]-N,N-dimethylbenzenesulfonamide (CID 7105614) is 4-[[(6-methoxy-1,3-benzothiazol-2-yl)amino]carbamoyl]-N,N-dimethylbenzenesulfonamide.
What is the SMILES notation for 4-[[(6-methoxy-1,3-benzothiazol-2-yl)amino]carbamoyl]-N,N-dimethylbenzenesulfonamide?
The canonical SMILES for 4-[[(6-methoxy-1,3-benzothiazol-2-yl)amino]carbamoyl]-N,N-dimethylbenzenesulfonamide is COc1ccc2nc(NNC(=O)c3ccc(S(=O)(=O)N(C)C)cc3)sc2c1.
What is the InChIKey of 4-[[(6-methoxy-1,3-benzothiazol-2-yl)amino]carbamoyl]-N,N-dimethylbenzenesulfonamide?
The InChIKey is WQUHXTZWHNJAHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N4O4S2/c1-21(2)27(23,24)13-7-4-11(5-8-13)16(22)19-20-17-18-14-9-6-12(25-3)10-15(14)26-17/h4-10H,1-3H3,(H,18,20)(H,19,22).
What are the key properties of 4-[[(6-methoxy-1,3-benzothiazol-2-yl)amino]carbamoyl]-N,N-dimethylbenzenesulfonamide?
4-[[(6-methoxy-1,3-benzothiazol-2-yl)amino]carbamoyl]-N,N-dimethylbenzenesulfonamide has a molecular weight of 406.49 g/mol, XLogP of 2.31, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(6-methoxy-1,3-benzothiazol-2-yl)amino]carbamoyl]-N,N-dimethylbenzenesulfonamide is sourced from PubChem (CID 7105614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).