4-[butyl(methyl)sulfamoyl]-N-(3-methyl-6-nitro-1,3-benzothiazol-2-ylidene)benzamide

C20H22N4O5S2 — CID 4125797

IUPAC4-[butyl(methyl)sulfamoyl]-N-(3-methyl-6-nitro-1,3-benzothiazol-2-ylidene)benzamide
SMILESCCCCN(C)S(=O)(=O)c1ccc(C(=O)/N=c2\sc3cc([N+](=O)[O-])ccc3n2C)cc1
InChIInChI=1S/C20H22N4O5S2/c1-4-5-12-22(2)31(28,29)16-9-6-14(7-10-16)19(25)21-20-23(3)17-11-8-15(24(26)27)13-18(17)30-20/h6-11,13H,4-5,12H2,1-3H3/b21-20-
InChIKeyHYAYQMDJMKJXBH-MRCUWXFGSA-N
MW462.55 g/mol
LogP3.31
Rot. Bonds7

About 4-[butyl(methyl)sulfamoyl]-N-(3-methyl-6-nitro-1,3-benzothiazol-2-ylidene)benzamide

4-[butyl(methyl)sulfamoyl]-N-(3-methyl-6-nitro-1,3-benzothiazol-2-ylidene)benzamide (PubChem CID 4125797) has the molecular formula C20H22N4O5S2 and a molecular weight of 462.55 g/mol. Its IUPAC name is 4-[butyl(methyl)sulfamoyl]-N-(3-methyl-6-nitro-1,3-benzothiazol-2-ylidene)benzamide.

Molecular Properties

Compound Name4-[butyl(methyl)sulfamoyl]-N-(3-methyl-6-nitro-1,3-benzothiazol-2-ylidene)benzamide
PubChem CID4125797
Molecular FormulaC20H22N4O5S2
Molecular Weight462.55 g/mol
Exact Mass462.10
IUPAC Name4-[butyl(methyl)sulfamoyl]-N-(3-methyl-6-nitro-1,3-benzothiazol-2-ylidene)benzamide
SMILESCCCCN(C)S(=O)(=O)c1ccc(C(=O)/N=c2\sc3cc([N+](=O)[O-])ccc3n2C)cc1
InChIInChI=1S/C20H22N4O5S2/c1-4-5-12-22(2)31(28,29)16-9-6-14(7-10-16)19(25)21-20-23(3)17-11-8-15(24(26)27)13-18(17)30-20/h6-11,13H,4-5,12H2,1-3H3/b21-20-
InChIKeyHYAYQMDJMKJXBH-MRCUWXFGSA-N
XLogP3.31
TPSA114.88 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.55
LogP ≤ 53.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

4-[butyl(methyl)sulfamoyl]-N-(3,6-dimethyl-1,3-benzothiazol-2-ylidene)benzamide
CID 5068765
4-[bis(2-methoxyethyl)sulfamoyl]-N-(3-methyl-6-nitro-1,3-benzothiazol-2-ylidene)benzamide
CID 5235659
4-butoxy-N-(3-methyl-6-nitro-1,3-benzothiazol-2-ylidene)benzamide
CID 4578654
N-(3-methyl-6-nitro-1,3-benzothiazol-2-ylidene)-4-pyrrolidin-1-ylsulfonylbenzamide
CID 2057537
methyl 2-[4-[butyl(methyl)sulfamoyl]benzoyl]imino-3-(2-methoxyethyl)-1,3-benzothiazole-6-carboxylate
CID 4060293
ethyl 3-[2-[4-[butyl(methyl)sulfamoyl]benzoyl]imino-6-sulfamoyl-1,3-benzothiazol-3-yl]propanoate
CID 43983801
4-[butyl(methyl)sulfamoyl]-N-(3-propyl-6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-2-ylidene)benzamide
CID 41136407
4-[butyl(methyl)sulfamoyl]-N-(7-propyl-[1,3]dioxolo[4,5-f][1,3]benzothiazol-6-ylidene)benzamide
CID 41135576
4-[butyl(methyl)sulfamoyl]-N-[6-fluoro-3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]benzamide
CID 4192822
4-[butyl(methyl)sulfamoyl]-N-(1-methylbenzo[e][1,3]benzothiazol-2-ylidene)benzamide
CID 3491895
4-(dimethylamino)-N-(6-nitro-3-propyl-1,3-benzothiazol-2-ylidene)benzamide
CID 8612961
4-[butyl(methyl)sulfamoyl]-N-(3-ethyl-1,3-benzothiazol-2-ylidene)benzamide
CID 2152728

Frequently Asked Questions

What is the IUPAC name of 4-[butyl(methyl)sulfamoyl]-N-(3-methyl-6-nitro-1,3-benzothiazol-2-ylidene)benzamide?
The IUPAC name of 4-[butyl(methyl)sulfamoyl]-N-(3-methyl-6-nitro-1,3-benzothiazol-2-ylidene)benzamide (CID 4125797) is 4-[butyl(methyl)sulfamoyl]-N-(3-methyl-6-nitro-1,3-benzothiazol-2-ylidene)benzamide.
What is the SMILES notation for 4-[butyl(methyl)sulfamoyl]-N-(3-methyl-6-nitro-1,3-benzothiazol-2-ylidene)benzamide?
The canonical SMILES for 4-[butyl(methyl)sulfamoyl]-N-(3-methyl-6-nitro-1,3-benzothiazol-2-ylidene)benzamide is CCCCN(C)S(=O)(=O)c1ccc(C(=O)/N=c2\sc3cc([N+](=O)[O-])ccc3n2C)cc1.
What is the InChIKey of 4-[butyl(methyl)sulfamoyl]-N-(3-methyl-6-nitro-1,3-benzothiazol-2-ylidene)benzamide?
The InChIKey is HYAYQMDJMKJXBH-MRCUWXFGSA-N. The full InChI is InChI=1S/C20H22N4O5S2/c1-4-5-12-22(2)31(28,29)16-9-6-14(7-10-16)19(25)21-20-23(3)17-11-8-15(24(26)27)13-18(17)30-20/h6-11,13H,4-5,12H2,1-3H3/b21-20-.
What are the key properties of 4-[butyl(methyl)sulfamoyl]-N-(3-methyl-6-nitro-1,3-benzothiazol-2-ylidene)benzamide?
4-[butyl(methyl)sulfamoyl]-N-(3-methyl-6-nitro-1,3-benzothiazol-2-ylidene)benzamide has a molecular weight of 462.55 g/mol, XLogP of 3.31, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[butyl(methyl)sulfamoyl]-N-(3-methyl-6-nitro-1,3-benzothiazol-2-ylidene)benzamide is sourced from PubChem (CID 4125797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).