3-(benzenesulfonyl)-N-(3-propyl-6-sulfamoyl-1,3-benzothiazol-2-ylidene)propanamide

C19H21N3O5S3 — CID 16805780

IUPAC3-(benzenesulfonyl)-N-(3-propyl-6-sulfamoyl-1,3-benzothiazol-2-ylidene)propanamide
SMILESCCCn1/c(=N/C(=O)CCS(=O)(=O)c2ccccc2)sc2cc(S(N)(=O)=O)ccc21
InChIInChI=1S/C19H21N3O5S3/c1-2-11-22-16-9-8-15(30(20,26)27)13-17(16)28-19(22)21-18(23)10-12-29(24,25)14-6-4-3-5-7-14/h3-9,13H,2,10-12H2,1H3,(H2,20,26,27)/b21-19-
InChIKeyGMBDDXWDLFNZRP-VZCXRCSSSA-N
MW467.59 g/mol
LogP2.05
Rot. Bonds7

About 3-(benzenesulfonyl)-N-(3-propyl-6-sulfamoyl-1,3-benzothiazol-2-ylidene)propanamide

3-(benzenesulfonyl)-N-(3-propyl-6-sulfamoyl-1,3-benzothiazol-2-ylidene)propanamide (PubChem CID 16805780) has the molecular formula C19H21N3O5S3 and a molecular weight of 467.59 g/mol. Its IUPAC name is 3-(benzenesulfonyl)-N-(3-propyl-6-sulfamoyl-1,3-benzothiazol-2-ylidene)propanamide.

Molecular Properties

Compound Name3-(benzenesulfonyl)-N-(3-propyl-6-sulfamoyl-1,3-benzothiazol-2-ylidene)propanamide
PubChem CID16805780
Molecular FormulaC19H21N3O5S3
Molecular Weight467.59 g/mol
Exact Mass467.06
IUPAC Name3-(benzenesulfonyl)-N-(3-propyl-6-sulfamoyl-1,3-benzothiazol-2-ylidene)propanamide
SMILESCCCn1/c(=N/C(=O)CCS(=O)(=O)c2ccccc2)sc2cc(S(N)(=O)=O)ccc21
InChIInChI=1S/C19H21N3O5S3/c1-2-11-22-16-9-8-15(30(20,26)27)13-17(16)28-19(22)21-18(23)10-12-29(24,25)14-6-4-3-5-7-14/h3-9,13H,2,10-12H2,1H3,(H2,20,26,27)/b21-19-
InChIKeyGMBDDXWDLFNZRP-VZCXRCSSSA-N
XLogP2.05
TPSA128.66 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.59
LogP ≤ 52.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-(benzenesulfonyl)-N-(3-propyl-6-sulfamoyl-1,3-benzothiazol-2-ylidene)propanamide?
The IUPAC name of 3-(benzenesulfonyl)-N-(3-propyl-6-sulfamoyl-1,3-benzothiazol-2-ylidene)propanamide (CID 16805780) is 3-(benzenesulfonyl)-N-(3-propyl-6-sulfamoyl-1,3-benzothiazol-2-ylidene)propanamide.
What is the SMILES notation for 3-(benzenesulfonyl)-N-(3-propyl-6-sulfamoyl-1,3-benzothiazol-2-ylidene)propanamide?
The canonical SMILES for 3-(benzenesulfonyl)-N-(3-propyl-6-sulfamoyl-1,3-benzothiazol-2-ylidene)propanamide is CCCn1/c(=N/C(=O)CCS(=O)(=O)c2ccccc2)sc2cc(S(N)(=O)=O)ccc21.
What is the InChIKey of 3-(benzenesulfonyl)-N-(3-propyl-6-sulfamoyl-1,3-benzothiazol-2-ylidene)propanamide?
The InChIKey is GMBDDXWDLFNZRP-VZCXRCSSSA-N. The full InChI is InChI=1S/C19H21N3O5S3/c1-2-11-22-16-9-8-15(30(20,26)27)13-17(16)28-19(22)21-18(23)10-12-29(24,25)14-6-4-3-5-7-14/h3-9,13H,2,10-12H2,1H3,(H2,20,26,27)/b21-19-.
What are the key properties of 3-(benzenesulfonyl)-N-(3-propyl-6-sulfamoyl-1,3-benzothiazol-2-ylidene)propanamide?
3-(benzenesulfonyl)-N-(3-propyl-6-sulfamoyl-1,3-benzothiazol-2-ylidene)propanamide has a molecular weight of 467.59 g/mol, XLogP of 2.05, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(benzenesulfonyl)-N-(3-propyl-6-sulfamoyl-1,3-benzothiazol-2-ylidene)propanamide is sourced from PubChem (CID 16805780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).