4-(propan-2-ylsulfamoyl)-N-prop-2-enyl-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)benzamide

C20H25N3O3S2 — CID 43039321

IUPAC4-(propan-2-ylsulfamoyl)-N-prop-2-enyl-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)benzamide
SMILESC=CCN(C(=O)c1ccc(S(=O)(=O)NC(C)C)cc1)c1nc2c(s1)CCCC2
InChIInChI=1S/C20H25N3O3S2/c1-4-13-23(20-21-17-7-5-6-8-18(17)27-20)19(24)15-9-11-16(12-10-15)28(25,26)22-14(2)3/h4,9-12,14,22H,1,5-8,13H2,2-3H3
InChIKeyDPLISYVPTNCOSF-UHFFFAOYSA-N
MW419.57 g/mol
LogP3.54
Rot. Bonds7

About 4-(propan-2-ylsulfamoyl)-N-prop-2-enyl-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)benzamide

4-(propan-2-ylsulfamoyl)-N-prop-2-enyl-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)benzamide (PubChem CID 43039321) has the molecular formula C20H25N3O3S2 and a molecular weight of 419.57 g/mol. Its IUPAC name is 4-(propan-2-ylsulfamoyl)-N-prop-2-enyl-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)benzamide.

Molecular Properties

Compound Name4-(propan-2-ylsulfamoyl)-N-prop-2-enyl-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)benzamide
PubChem CID43039321
Molecular FormulaC20H25N3O3S2
Molecular Weight419.57 g/mol
Exact Mass419.13
IUPAC Name4-(propan-2-ylsulfamoyl)-N-prop-2-enyl-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)benzamide
SMILESC=CCN(C(=O)c1ccc(S(=O)(=O)NC(C)C)cc1)c1nc2c(s1)CCCC2
InChIInChI=1S/C20H25N3O3S2/c1-4-13-23(20-21-17-7-5-6-8-18(17)27-20)19(24)15-9-11-16(12-10-15)28(25,26)22-14(2)3/h4,9-12,14,22H,1,5-8,13H2,2-3H3
InChIKeyDPLISYVPTNCOSF-UHFFFAOYSA-N
XLogP3.54
TPSA79.37 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.57
LogP ≤ 53.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-(propan-2-ylsulfamoyl)-N-prop-2-enyl-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)benzamide?
The IUPAC name of 4-(propan-2-ylsulfamoyl)-N-prop-2-enyl-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)benzamide (CID 43039321) is 4-(propan-2-ylsulfamoyl)-N-prop-2-enyl-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)benzamide.
What is the SMILES notation for 4-(propan-2-ylsulfamoyl)-N-prop-2-enyl-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)benzamide?
The canonical SMILES for 4-(propan-2-ylsulfamoyl)-N-prop-2-enyl-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)benzamide is C=CCN(C(=O)c1ccc(S(=O)(=O)NC(C)C)cc1)c1nc2c(s1)CCCC2.
What is the InChIKey of 4-(propan-2-ylsulfamoyl)-N-prop-2-enyl-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)benzamide?
The InChIKey is DPLISYVPTNCOSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25N3O3S2/c1-4-13-23(20-21-17-7-5-6-8-18(17)27-20)19(24)15-9-11-16(12-10-15)28(25,26)22-14(2)3/h4,9-12,14,22H,1,5-8,13H2,2-3H3.
What are the key properties of 4-(propan-2-ylsulfamoyl)-N-prop-2-enyl-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)benzamide?
4-(propan-2-ylsulfamoyl)-N-prop-2-enyl-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)benzamide has a molecular weight of 419.57 g/mol, XLogP of 3.54, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(propan-2-ylsulfamoyl)-N-prop-2-enyl-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)benzamide is sourced from PubChem (CID 43039321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).