N-[6-[di(propan-2-yl)sulfamoyl]-1,3-benzothiazol-2-yl]-2,2-diphenylacetamide

C27H29N3O3S2 — CID 4102491

IUPACN-[6-[di(propan-2-yl)sulfamoyl]-1,3-benzothiazol-2-yl]-2,2-diphenylacetamide
SMILESCC(C)N(C(C)C)S(=O)(=O)c1ccc2nc(NC(=O)C(c3ccccc3)c3ccccc3)sc2c1
InChIInChI=1S/C27H29N3O3S2/c1-18(2)30(19(3)4)35(32,33)22-15-16-23-24(17-22)34-27(28-23)29-26(31)25(20-11-7-5-8-12-20)21-13-9-6-10-14-21/h5-19,25H,1-4H3,(H,28,29,31)
InChIKeyMWPLQWQJCWTXLX-UHFFFAOYSA-N
MW507.68 g/mol
LogP5.87
Rot. Bonds8

About N-[6-[di(propan-2-yl)sulfamoyl]-1,3-benzothiazol-2-yl]-2,2-diphenylacetamide

N-[6-[di(propan-2-yl)sulfamoyl]-1,3-benzothiazol-2-yl]-2,2-diphenylacetamide (PubChem CID 4102491) has the molecular formula C27H29N3O3S2 and a molecular weight of 507.68 g/mol. Its IUPAC name is N-[6-[di(propan-2-yl)sulfamoyl]-1,3-benzothiazol-2-yl]-2,2-diphenylacetamide.

Molecular Properties

Compound NameN-[6-[di(propan-2-yl)sulfamoyl]-1,3-benzothiazol-2-yl]-2,2-diphenylacetamide
PubChem CID4102491
Molecular FormulaC27H29N3O3S2
Molecular Weight507.68 g/mol
Exact Mass507.17
IUPAC NameN-[6-[di(propan-2-yl)sulfamoyl]-1,3-benzothiazol-2-yl]-2,2-diphenylacetamide
SMILESCC(C)N(C(C)C)S(=O)(=O)c1ccc2nc(NC(=O)C(c3ccccc3)c3ccccc3)sc2c1
InChIInChI=1S/C27H29N3O3S2/c1-18(2)30(19(3)4)35(32,33)22-15-16-23-24(17-22)34-27(28-23)29-26(31)25(20-11-7-5-8-12-20)21-13-9-6-10-14-21/h5-19,25H,1-4H3,(H,28,29,31)
InChIKeyMWPLQWQJCWTXLX-UHFFFAOYSA-N
XLogP5.87
TPSA79.37 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500507.68
LogP ≤ 55.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[6-[ethyl(methyl)sulfamoyl]-1,3-benzothiazol-2-yl]-2,2-diphenylacetamide
CID 4681786
2-(1,3-dioxoisoindol-2-yl)-N-[6-[di(propan-2-yl)sulfamoyl]-1,3-benzothiazol-2-yl]acetamide
CID 5201633
N-(6-nitro-1,3-benzothiazol-2-yl)-2,2-diphenylacetamide
CID 2433919
N-(6-bromo-1,3-benzothiazol-2-yl)-2,2-diphenylacetamide
CID 4162371
N-[6-[di(propan-2-yl)sulfamoyl]-1,3-benzothiazol-2-yl]-3-methoxybenzamide
CID 3390334
N-(5,6-dihydroxy-1,3-benzothiazol-2-yl)-2,2-diphenylacetamide
CID 164625974
N-[6-(methylsulfamoyl)-1,3-benzothiazol-2-yl]-3,3-diphenylpropanamide
CID 3339715
(2S)-N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)-2-phenylbutanamide
CID 1273299
N-[6-(diethylsulfamoyl)-1,3-benzothiazol-2-yl]-2-(1,3-dioxoisoindol-2-yl)-3-methylbutanamide
CID 4139190
(2R)-2-phenoxy-N-(6-sulfamoyl-1,3-benzothiazol-2-yl)propanamide
CID 2138821
(2S)-2-phenoxy-N-(6-sulfamoyl-1,3-benzothiazol-2-yl)propanamide
CID 2138822
N-[6-[bis(2-methylpropyl)sulfamoyl]-1,3-benzothiazol-2-yl]acetamide
CID 3310020

Frequently Asked Questions

What is the IUPAC name of N-[6-[di(propan-2-yl)sulfamoyl]-1,3-benzothiazol-2-yl]-2,2-diphenylacetamide?
The IUPAC name of N-[6-[di(propan-2-yl)sulfamoyl]-1,3-benzothiazol-2-yl]-2,2-diphenylacetamide (CID 4102491) is N-[6-[di(propan-2-yl)sulfamoyl]-1,3-benzothiazol-2-yl]-2,2-diphenylacetamide.
What is the SMILES notation for N-[6-[di(propan-2-yl)sulfamoyl]-1,3-benzothiazol-2-yl]-2,2-diphenylacetamide?
The canonical SMILES for N-[6-[di(propan-2-yl)sulfamoyl]-1,3-benzothiazol-2-yl]-2,2-diphenylacetamide is CC(C)N(C(C)C)S(=O)(=O)c1ccc2nc(NC(=O)C(c3ccccc3)c3ccccc3)sc2c1.
What is the InChIKey of N-[6-[di(propan-2-yl)sulfamoyl]-1,3-benzothiazol-2-yl]-2,2-diphenylacetamide?
The InChIKey is MWPLQWQJCWTXLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29N3O3S2/c1-18(2)30(19(3)4)35(32,33)22-15-16-23-24(17-22)34-27(28-23)29-26(31)25(20-11-7-5-8-12-20)21-13-9-6-10-14-21/h5-19,25H,1-4H3,(H,28,29,31).
What are the key properties of N-[6-[di(propan-2-yl)sulfamoyl]-1,3-benzothiazol-2-yl]-2,2-diphenylacetamide?
N-[6-[di(propan-2-yl)sulfamoyl]-1,3-benzothiazol-2-yl]-2,2-diphenylacetamide has a molecular weight of 507.68 g/mol, XLogP of 5.87, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[6-[di(propan-2-yl)sulfamoyl]-1,3-benzothiazol-2-yl]-2,2-diphenylacetamide is sourced from PubChem (CID 4102491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).