N-[2-(1,3-benzothiazol-2-yl)phenyl]-4-[butyl(methyl)sulfamoyl]benzamide

C25H25N3O3S2 — CID 4101217

IUPACN-[2-(1,3-benzothiazol-2-yl)phenyl]-4-[butyl(methyl)sulfamoyl]benzamide
SMILESCCCCN(C)S(=O)(=O)c1ccc(C(=O)Nc2ccccc2-c2nc3ccccc3s2)cc1
InChIInChI=1S/C25H25N3O3S2/c1-3-4-17-28(2)33(30,31)19-15-13-18(14-16-19)24(29)26-21-10-6-5-9-20(21)25-27-22-11-7-8-12-23(22)32-25/h5-16H,3-4,17H2,1-2H3,(H,26,29)
InChIKeyMQJZBGDQJKOIEY-UHFFFAOYSA-N
MW479.63 g/mol
LogP5.64
Rot. Bonds8

About N-[2-(1,3-benzothiazol-2-yl)phenyl]-4-[butyl(methyl)sulfamoyl]benzamide

N-[2-(1,3-benzothiazol-2-yl)phenyl]-4-[butyl(methyl)sulfamoyl]benzamide (PubChem CID 4101217) has the molecular formula C25H25N3O3S2 and a molecular weight of 479.63 g/mol. Its IUPAC name is N-[2-(1,3-benzothiazol-2-yl)phenyl]-4-[butyl(methyl)sulfamoyl]benzamide.

Molecular Properties

Compound NameN-[2-(1,3-benzothiazol-2-yl)phenyl]-4-[butyl(methyl)sulfamoyl]benzamide
PubChem CID4101217
Molecular FormulaC25H25N3O3S2
Molecular Weight479.63 g/mol
Exact Mass479.13
IUPAC NameN-[2-(1,3-benzothiazol-2-yl)phenyl]-4-[butyl(methyl)sulfamoyl]benzamide
SMILESCCCCN(C)S(=O)(=O)c1ccc(C(=O)Nc2ccccc2-c2nc3ccccc3s2)cc1
InChIInChI=1S/C25H25N3O3S2/c1-3-4-17-28(2)33(30,31)19-15-13-18(14-16-19)24(29)26-21-10-6-5-9-20(21)25-27-22-11-7-8-12-23(22)32-25/h5-16H,3-4,17H2,1-2H3,(H,26,29)
InChIKeyMQJZBGDQJKOIEY-UHFFFAOYSA-N
XLogP5.64
TPSA79.37 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500479.63
LogP ≤ 55.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[3-(1,3-benzothiazol-2-yl)-4,5-dimethylthiophen-2-yl]-4-[butyl(methyl)sulfamoyl]benzamide
CID 16874523
N-[2-(1,3-benzothiazol-2-yl)phenyl]-4-[cyclopentyl(methyl)sulfamoyl]benzamide
CID 16831200
N-[3-(1,3-benzothiazol-2-yl)-6-ethyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]-4-[butyl(methyl)sulfamoyl]benzamide
CID 4049083
N-[2-(1,3-benzothiazol-2-yl)phenyl]-4-chloro-3-(dimethylsulfamoyl)benzamide
CID 2489345
N-[3-(1,3-benzothiazol-2-yl)-6-propyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]-4-[butyl(methyl)sulfamoyl]benzamide
CID 4129352
4-acetamido-N-[2-(1,3-benzothiazol-2-yl)phenyl]benzamide
CID 26181585
N-[2-(1,3-benzothiazol-2-yl)phenyl]-4-bromobenzamide
CID 2067806
N-[2-(1,3-benzothiazol-2-yl)phenyl]-4-pyrrolidin-1-ylsulfonylbenzamide
CID 4549252
N-[2-(1,3-benzothiazol-2-yl)phenyl]-2-[(3,4-dimethylphenyl)sulfonyl-methylamino]acetamide
CID 38040224
4-[butyl(methyl)sulfamoyl]-N-(6-methoxy-1,3-benzothiazol-2-yl)benzamide
CID 4132032
N-[2-(1,3-benzothiazol-2-yl)phenyl]naphthalene-2-carboxamide
CID 3839053
4-[butyl(methyl)sulfamoyl]-N-(6-ethoxy-1,3-benzothiazol-2-yl)benzamide
CID 4673627

Frequently Asked Questions

What is the IUPAC name of N-[2-(1,3-benzothiazol-2-yl)phenyl]-4-[butyl(methyl)sulfamoyl]benzamide?
The IUPAC name of N-[2-(1,3-benzothiazol-2-yl)phenyl]-4-[butyl(methyl)sulfamoyl]benzamide (CID 4101217) is N-[2-(1,3-benzothiazol-2-yl)phenyl]-4-[butyl(methyl)sulfamoyl]benzamide.
What is the SMILES notation for N-[2-(1,3-benzothiazol-2-yl)phenyl]-4-[butyl(methyl)sulfamoyl]benzamide?
The canonical SMILES for N-[2-(1,3-benzothiazol-2-yl)phenyl]-4-[butyl(methyl)sulfamoyl]benzamide is CCCCN(C)S(=O)(=O)c1ccc(C(=O)Nc2ccccc2-c2nc3ccccc3s2)cc1.
What is the InChIKey of N-[2-(1,3-benzothiazol-2-yl)phenyl]-4-[butyl(methyl)sulfamoyl]benzamide?
The InChIKey is MQJZBGDQJKOIEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25N3O3S2/c1-3-4-17-28(2)33(30,31)19-15-13-18(14-16-19)24(29)26-21-10-6-5-9-20(21)25-27-22-11-7-8-12-23(22)32-25/h5-16H,3-4,17H2,1-2H3,(H,26,29).
What are the key properties of N-[2-(1,3-benzothiazol-2-yl)phenyl]-4-[butyl(methyl)sulfamoyl]benzamide?
N-[2-(1,3-benzothiazol-2-yl)phenyl]-4-[butyl(methyl)sulfamoyl]benzamide has a molecular weight of 479.63 g/mol, XLogP of 5.64, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(1,3-benzothiazol-2-yl)phenyl]-4-[butyl(methyl)sulfamoyl]benzamide is sourced from PubChem (CID 4101217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).