4-[butyl(methyl)sulfamoyl]-N-(7-chloro-3-ethyl-4-methyl-1,3-benzothiazol-2-ylidene)benzamide

C22H26ClN3O3S2 — CID 4656838

IUPAC4-[butyl(methyl)sulfamoyl]-N-(7-chloro-3-ethyl-4-methyl-1,3-benzothiazol-2-ylidene)benzamide
SMILESCCCCN(C)S(=O)(=O)c1ccc(C(=O)/N=c2\sc3c(Cl)ccc(C)c3n2CC)cc1
InChIInChI=1S/C22H26ClN3O3S2/c1-5-7-14-25(4)31(28,29)17-11-9-16(10-12-17)21(27)24-22-26(6-2)19-15(3)8-13-18(23)20(19)30-22/h8-13H,5-7,14H2,1-4H3/b24-22-
InChIKeyNCRGUJWSCJNZBB-GYHWCHFESA-N
MW480.06 g/mol
LogP4.85
Rot. Bonds7

About 4-[butyl(methyl)sulfamoyl]-N-(7-chloro-3-ethyl-4-methyl-1,3-benzothiazol-2-ylidene)benzamide

4-[butyl(methyl)sulfamoyl]-N-(7-chloro-3-ethyl-4-methyl-1,3-benzothiazol-2-ylidene)benzamide (PubChem CID 4656838) has the molecular formula C22H26ClN3O3S2 and a molecular weight of 480.06 g/mol. Its IUPAC name is 4-[butyl(methyl)sulfamoyl]-N-(7-chloro-3-ethyl-4-methyl-1,3-benzothiazol-2-ylidene)benzamide.

Molecular Properties

Compound Name4-[butyl(methyl)sulfamoyl]-N-(7-chloro-3-ethyl-4-methyl-1,3-benzothiazol-2-ylidene)benzamide
PubChem CID4656838
Molecular FormulaC22H26ClN3O3S2
Molecular Weight480.06 g/mol
Exact Mass479.11
IUPAC Name4-[butyl(methyl)sulfamoyl]-N-(7-chloro-3-ethyl-4-methyl-1,3-benzothiazol-2-ylidene)benzamide
SMILESCCCCN(C)S(=O)(=O)c1ccc(C(=O)/N=c2\sc3c(Cl)ccc(C)c3n2CC)cc1
InChIInChI=1S/C22H26ClN3O3S2/c1-5-7-14-25(4)31(28,29)17-11-9-16(10-12-17)21(27)24-22-26(6-2)19-15(3)8-13-18(23)20(19)30-22/h8-13H,5-7,14H2,1-4H3/b24-22-
InChIKeyNCRGUJWSCJNZBB-GYHWCHFESA-N
XLogP4.85
TPSA71.74 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.06
LogP ≤ 54.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 4-[butyl(methyl)sulfamoyl]-N-(7-chloro-3-ethyl-4-methyl-1,3-benzothiazol-2-ylidene)benzamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-(7-chloro-3,4-dimethyl-1,3-benzothiazol-2-ylidene)-4-(dibutylsulfamoyl)benzamide
CID 4107936
4-[bis(2-methylpropyl)sulfamoyl]-N-(7-chloro-3-ethyl-4-methyl-1,3-benzothiazol-2-ylidene)benzamide
CID 5253197
4-[butyl(methyl)sulfamoyl]-N-(3-ethyl-1,3-benzothiazol-2-ylidene)benzamide
CID 2152728
4-[butyl(methyl)sulfamoyl]-N-(3-ethyl-4-methoxy-1,3-benzothiazol-2-ylidene)benzamide
CID 2155563
4-[butyl(methyl)sulfamoyl]-N-[5-chloro-3-(2-ethoxyethyl)-4-methyl-1,3-benzothiazol-2-ylidene]benzamide
CID 41203375
methyl 2-[2-[4-[butyl(methyl)sulfamoyl]benzoyl]imino-4,5-dichloro-1,3-benzothiazol-3-yl]acetate
CID 43942250
4-[butyl(ethyl)sulfamoyl]-N-(4,5-dichloro-3-ethyl-1,3-benzothiazol-2-ylidene)benzamide
CID 4122255
ethyl 2-[2-[4-[butyl(methyl)sulfamoyl]benzoyl]imino-4,6-dichloro-1,3-benzothiazol-3-yl]acetate
CID 43941820
N-(7-chloro-3,4-dimethyl-1,3-benzothiazol-2-ylidene)-4-[cyclopropyl(methyl)sulfamoyl]benzamide
CID 41364141
N-(7-chloro-4-methyl-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)-4-methylsulfonylbenzamide
CID 40952216
4-[bis(prop-2-enyl)sulfamoyl]-N-(7-chloro-3,4-dimethyl-1,3-benzothiazol-2-ylidene)benzamide
CID 5079934
4-[butyl(methyl)sulfamoyl]-N-(3,6-dimethyl-1,3-benzothiazol-2-ylidene)benzamide
CID 5068765

Frequently Asked Questions

What is the IUPAC name of 4-[butyl(methyl)sulfamoyl]-N-(7-chloro-3-ethyl-4-methyl-1,3-benzothiazol-2-ylidene)benzamide?
The IUPAC name of 4-[butyl(methyl)sulfamoyl]-N-(7-chloro-3-ethyl-4-methyl-1,3-benzothiazol-2-ylidene)benzamide (CID 4656838) is 4-[butyl(methyl)sulfamoyl]-N-(7-chloro-3-ethyl-4-methyl-1,3-benzothiazol-2-ylidene)benzamide.
What is the SMILES notation for 4-[butyl(methyl)sulfamoyl]-N-(7-chloro-3-ethyl-4-methyl-1,3-benzothiazol-2-ylidene)benzamide?
The canonical SMILES for 4-[butyl(methyl)sulfamoyl]-N-(7-chloro-3-ethyl-4-methyl-1,3-benzothiazol-2-ylidene)benzamide is CCCCN(C)S(=O)(=O)c1ccc(C(=O)/N=c2\sc3c(Cl)ccc(C)c3n2CC)cc1.
What is the InChIKey of 4-[butyl(methyl)sulfamoyl]-N-(7-chloro-3-ethyl-4-methyl-1,3-benzothiazol-2-ylidene)benzamide?
The InChIKey is NCRGUJWSCJNZBB-GYHWCHFESA-N. The full InChI is InChI=1S/C22H26ClN3O3S2/c1-5-7-14-25(4)31(28,29)17-11-9-16(10-12-17)21(27)24-22-26(6-2)19-15(3)8-13-18(23)20(19)30-22/h8-13H,5-7,14H2,1-4H3/b24-22-.
What are the key properties of 4-[butyl(methyl)sulfamoyl]-N-(7-chloro-3-ethyl-4-methyl-1,3-benzothiazol-2-ylidene)benzamide?
4-[butyl(methyl)sulfamoyl]-N-(7-chloro-3-ethyl-4-methyl-1,3-benzothiazol-2-ylidene)benzamide has a molecular weight of 480.06 g/mol, XLogP of 4.85, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[butyl(methyl)sulfamoyl]-N-(7-chloro-3-ethyl-4-methyl-1,3-benzothiazol-2-ylidene)benzamide is sourced from PubChem (CID 4656838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).