N-(1,3-benzothiazol-2-ylmethyl)-3-[(4-tert-butylphenyl)sulfonylamino]-N-methylpropanamide

C22H27N3O3S2 — CID 24549974

IUPACN-(1,3-benzothiazol-2-ylmethyl)-3-[(4-tert-butylphenyl)sulfonylamino]-N-methylpropanamide
SMILESCN(Cc1nc2ccccc2s1)C(=O)CCNS(=O)(=O)c1ccc(C(C)(C)C)cc1
InChIInChI=1S/C22H27N3O3S2/c1-22(2,3)16-9-11-17(12-10-16)30(27,28)23-14-13-21(26)25(4)15-20-24-18-7-5-6-8-19(18)29-20/h5-12,23H,13-15H2,1-4H3
InChIKeyMSSQLVAEGOACIU-UHFFFAOYSA-N
MW445.61 g/mol
LogP3.92
Rot. Bonds7

About N-(1,3-benzothiazol-2-ylmethyl)-3-[(4-tert-butylphenyl)sulfonylamino]-N-methylpropanamide

N-(1,3-benzothiazol-2-ylmethyl)-3-[(4-tert-butylphenyl)sulfonylamino]-N-methylpropanamide (PubChem CID 24549974) has the molecular formula C22H27N3O3S2 and a molecular weight of 445.61 g/mol. Its IUPAC name is N-(1,3-benzothiazol-2-ylmethyl)-3-[(4-tert-butylphenyl)sulfonylamino]-N-methylpropanamide.

Molecular Properties

Compound NameN-(1,3-benzothiazol-2-ylmethyl)-3-[(4-tert-butylphenyl)sulfonylamino]-N-methylpropanamide
PubChem CID24549974
Molecular FormulaC22H27N3O3S2
Molecular Weight445.61 g/mol
Exact Mass445.15
IUPAC NameN-(1,3-benzothiazol-2-ylmethyl)-3-[(4-tert-butylphenyl)sulfonylamino]-N-methylpropanamide
SMILESCN(Cc1nc2ccccc2s1)C(=O)CCNS(=O)(=O)c1ccc(C(C)(C)C)cc1
InChIInChI=1S/C22H27N3O3S2/c1-22(2,3)16-9-11-17(12-10-16)30(27,28)23-14-13-21(26)25(4)15-20-24-18-7-5-6-8-19(18)29-20/h5-12,23H,13-15H2,1-4H3
InChIKeyMSSQLVAEGOACIU-UHFFFAOYSA-N
XLogP3.92
TPSA79.37 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.61
LogP ≤ 53.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-(1,3-benzothiazol-2-ylmethyl)-N-methyl-3-[(4-propan-2-ylphenyl)sulfonylamino]propanamide
CID 24549976
N-(1,3-benzothiazol-2-ylmethyl)-3-[(3,4-difluorophenyl)sulfonylamino]-N-methylpropanamide
CID 24549977
N-(1,3-benzothiazol-2-ylmethyl)-3-chloro-N-methylpropanamide
CID 43346972
N-[(1S)-1-(1,3-benzothiazol-2-yl)ethyl]-N-methyl-3-[(4-methylphenyl)sulfonylamino]propanamide
CID 9468745
N-[3-[1,3-benzothiazol-2-ylmethyl(methyl)amino]-3-oxopropyl]-2-chlorobenzamide
CID 9372601
N-(1,3-benzothiazol-2-ylmethyl)-4-[(4-fluorophenyl)sulfonyl-methylamino]-N-methylbutanamide
CID 31734194
N-(1,3-benzothiazol-2-ylmethyl)-N-methyl-4-(phenylsulfamoyl)benzamide
CID 26419057
N-(1,3-benzothiazol-2-ylmethyl)-2-(ethylamino)-N-methylacetamide
CID 60672956
N-(1,3-benzothiazol-2-ylmethyl)-3-[(4-bromophenyl)sulfonylamino]propanamide
CID 31100943
N-(1,3-benzothiazol-2-ylmethyl)-4-(butan-2-ylsulfamoyl)-N-methylbenzamide
CID 46787802
2-[2-[1,3-benzothiazol-2-ylmethyl(methyl)amino]-2-oxoethyl]sulfanylacetic acid
CID 115573213
N-(1,3-benzothiazol-2-ylmethyl)-3-(cyclohexylcarbamoylamino)-N-methylpropanamide
CID 18146723

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzothiazol-2-ylmethyl)-3-[(4-tert-butylphenyl)sulfonylamino]-N-methylpropanamide?
The IUPAC name of N-(1,3-benzothiazol-2-ylmethyl)-3-[(4-tert-butylphenyl)sulfonylamino]-N-methylpropanamide (CID 24549974) is N-(1,3-benzothiazol-2-ylmethyl)-3-[(4-tert-butylphenyl)sulfonylamino]-N-methylpropanamide.
What is the SMILES notation for N-(1,3-benzothiazol-2-ylmethyl)-3-[(4-tert-butylphenyl)sulfonylamino]-N-methylpropanamide?
The canonical SMILES for N-(1,3-benzothiazol-2-ylmethyl)-3-[(4-tert-butylphenyl)sulfonylamino]-N-methylpropanamide is CN(Cc1nc2ccccc2s1)C(=O)CCNS(=O)(=O)c1ccc(C(C)(C)C)cc1.
What is the InChIKey of N-(1,3-benzothiazol-2-ylmethyl)-3-[(4-tert-butylphenyl)sulfonylamino]-N-methylpropanamide?
The InChIKey is MSSQLVAEGOACIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N3O3S2/c1-22(2,3)16-9-11-17(12-10-16)30(27,28)23-14-13-21(26)25(4)15-20-24-18-7-5-6-8-19(18)29-20/h5-12,23H,13-15H2,1-4H3.
What are the key properties of N-(1,3-benzothiazol-2-ylmethyl)-3-[(4-tert-butylphenyl)sulfonylamino]-N-methylpropanamide?
N-(1,3-benzothiazol-2-ylmethyl)-3-[(4-tert-butylphenyl)sulfonylamino]-N-methylpropanamide has a molecular weight of 445.61 g/mol, XLogP of 3.92, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzothiazol-2-ylmethyl)-3-[(4-tert-butylphenyl)sulfonylamino]-N-methylpropanamide is sourced from PubChem (CID 24549974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).