3-[(2-chlorophenyl)methyl]-N-(3-morpholin-4-ylpropyl)-2-oxo-1,3-benzothiazole-6-sulfonamide

C21H24ClN3O4S2 — CID 100756327

IUPAC3-[(2-chlorophenyl)methyl]-N-(3-morpholin-4-ylpropyl)-2-oxo-1,3-benzothiazole-6-sulfonamide
SMILESO=c1sc2cc(S(=O)(=O)NCCCN3CCOCC3)ccc2n1Cc1ccccc1Cl
InChIInChI=1S/C21H24ClN3O4S2/c22-18-5-2-1-4-16(18)15-25-19-7-6-17(14-20(19)30-21(25)26)31(27,28)23-8-3-9-24-10-12-29-13-11-24/h1-2,4-7,14,23H,3,8-13,15H2
InChIKeyWFFTUKDWZZZBQM-UHFFFAOYSA-N
MW482.03 g/mol
LogP2.77
Rot. Bonds8

About 3-[(2-chlorophenyl)methyl]-N-(3-morpholin-4-ylpropyl)-2-oxo-1,3-benzothiazole-6-sulfonamide

3-[(2-chlorophenyl)methyl]-N-(3-morpholin-4-ylpropyl)-2-oxo-1,3-benzothiazole-6-sulfonamide (PubChem CID 100756327) has the molecular formula C21H24ClN3O4S2 and a molecular weight of 482.03 g/mol. Its IUPAC name is 3-[(2-chlorophenyl)methyl]-N-(3-morpholin-4-ylpropyl)-2-oxo-1,3-benzothiazole-6-sulfonamide.

Molecular Properties

Compound Name3-[(2-chlorophenyl)methyl]-N-(3-morpholin-4-ylpropyl)-2-oxo-1,3-benzothiazole-6-sulfonamide
PubChem CID100756327
Molecular FormulaC21H24ClN3O4S2
Molecular Weight482.03 g/mol
Exact Mass481.09
IUPAC Name3-[(2-chlorophenyl)methyl]-N-(3-morpholin-4-ylpropyl)-2-oxo-1,3-benzothiazole-6-sulfonamide
SMILESO=c1sc2cc(S(=O)(=O)NCCCN3CCOCC3)ccc2n1Cc1ccccc1Cl
InChIInChI=1S/C21H24ClN3O4S2/c22-18-5-2-1-4-16(18)15-25-19-7-6-17(14-20(19)30-21(25)26)31(27,28)23-8-3-9-24-10-12-29-13-11-24/h1-2,4-7,14,23H,3,8-13,15H2
InChIKeyWFFTUKDWZZZBQM-UHFFFAOYSA-N
XLogP2.77
TPSA80.64 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.03
LogP ≤ 52.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

3-[(2-chlorophenyl)methyl]-N-[3-(2,3-dihydroindol-1-yl)propyl]-2-oxo-1,3-benzothiazole-6-sulfonamide
CID 100756229
3-[(4-chlorophenyl)methyl]-2-oxo-N-(3-piperidin-1-ylpropyl)-1,3-benzothiazole-6-sulfonamide
CID 100751979
3-[(4-chlorophenyl)methyl]-N-[[2-(morpholin-4-ylmethyl)phenyl]methyl]-2-oxo-1,3-benzothiazole-6-sulfonamide
CID 100753516
3-benzyl-N-[3-(4-methylpiperidin-1-yl)propyl]-2-oxo-1,3-benzothiazole-6-sulfonamide
CID 100741895
3-[(2-chlorophenyl)methyl]-6-piperidin-1-ylsulfonyl-1,3-benzothiazol-2-one
CID 100754031
3-[(2-chlorophenyl)methyl]-2-oxo-N-(pyridin-2-ylmethyl)-1,3-benzothiazole-6-sulfonamide
CID 100754606
3-[(2-chlorophenyl)methyl]-N-[2-[(3-chlorophenyl)methylsulfanyl]ethyl]-2-oxo-1,3-benzothiazole-6-sulfonamide
CID 100754404
N-(2-bromophenyl)-3-[(2-chlorophenyl)methyl]-2-oxo-1,3-benzothiazole-6-sulfonamide
CID 100754283
3-[(2-chlorophenyl)methyl]-N-(2-methyl-6-propan-2-ylphenyl)-2-oxo-1,3-benzothiazole-6-sulfonamide
CID 100755131
N-[(2-chlorophenyl)methyl]-2-oxo-3-(3-oxo-3-piperidin-1-ylpropyl)-1,3-benzothiazole-6-sulfonamide
CID 53080988
3-[(2-chlorophenyl)methyl]-N-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-2-oxo-1,3-benzothiazole-6-sulfonamide
CID 100756967
3-benzyl-6-morpholin-4-ylsulfonyl-1,3-benzothiazol-2-one
CID 100739592

Frequently Asked Questions

What is the IUPAC name of 3-[(2-chlorophenyl)methyl]-N-(3-morpholin-4-ylpropyl)-2-oxo-1,3-benzothiazole-6-sulfonamide?
The IUPAC name of 3-[(2-chlorophenyl)methyl]-N-(3-morpholin-4-ylpropyl)-2-oxo-1,3-benzothiazole-6-sulfonamide (CID 100756327) is 3-[(2-chlorophenyl)methyl]-N-(3-morpholin-4-ylpropyl)-2-oxo-1,3-benzothiazole-6-sulfonamide.
What is the SMILES notation for 3-[(2-chlorophenyl)methyl]-N-(3-morpholin-4-ylpropyl)-2-oxo-1,3-benzothiazole-6-sulfonamide?
The canonical SMILES for 3-[(2-chlorophenyl)methyl]-N-(3-morpholin-4-ylpropyl)-2-oxo-1,3-benzothiazole-6-sulfonamide is O=c1sc2cc(S(=O)(=O)NCCCN3CCOCC3)ccc2n1Cc1ccccc1Cl.
What is the InChIKey of 3-[(2-chlorophenyl)methyl]-N-(3-morpholin-4-ylpropyl)-2-oxo-1,3-benzothiazole-6-sulfonamide?
The InChIKey is WFFTUKDWZZZBQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24ClN3O4S2/c22-18-5-2-1-4-16(18)15-25-19-7-6-17(14-20(19)30-21(25)26)31(27,28)23-8-3-9-24-10-12-29-13-11-24/h1-2,4-7,14,23H,3,8-13,15H2.
What are the key properties of 3-[(2-chlorophenyl)methyl]-N-(3-morpholin-4-ylpropyl)-2-oxo-1,3-benzothiazole-6-sulfonamide?
3-[(2-chlorophenyl)methyl]-N-(3-morpholin-4-ylpropyl)-2-oxo-1,3-benzothiazole-6-sulfonamide has a molecular weight of 482.03 g/mol, XLogP of 2.77, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-chlorophenyl)methyl]-N-(3-morpholin-4-ylpropyl)-2-oxo-1,3-benzothiazole-6-sulfonamide is sourced from PubChem (CID 100756327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).