2-[(2-methyl-1,3-benzothiazol-6-yl)sulfonylamino]-N-(3-phenylpropyl)acetamide

C19H21N3O3S2 — CID 23603157

IUPAC2-[(2-methyl-1,3-benzothiazol-6-yl)sulfonylamino]-N-(3-phenylpropyl)acetamide
SMILESCc1nc2ccc(S(=O)(=O)NCC(=O)NCCCc3ccccc3)cc2s1
InChIInChI=1S/C19H21N3O3S2/c1-14-22-17-10-9-16(12-18(17)26-14)27(24,25)21-13-19(23)20-11-5-8-15-6-3-2-4-7-15/h2-4,6-7,9-10,12,21H,5,8,11,13H2,1H3,(H,20,23)
InChIKeyRXVYGBWRXKBNOG-UHFFFAOYSA-N
MW403.53 g/mol
LogP2.63
Rot. Bonds8

About 2-[(2-methyl-1,3-benzothiazol-6-yl)sulfonylamino]-N-(3-phenylpropyl)acetamide

2-[(2-methyl-1,3-benzothiazol-6-yl)sulfonylamino]-N-(3-phenylpropyl)acetamide (PubChem CID 23603157) has the molecular formula C19H21N3O3S2 and a molecular weight of 403.53 g/mol. Its IUPAC name is 2-[(2-methyl-1,3-benzothiazol-6-yl)sulfonylamino]-N-(3-phenylpropyl)acetamide.

Molecular Properties

Compound Name2-[(2-methyl-1,3-benzothiazol-6-yl)sulfonylamino]-N-(3-phenylpropyl)acetamide
PubChem CID23603157
Molecular FormulaC19H21N3O3S2
Molecular Weight403.53 g/mol
Exact Mass403.10
IUPAC Name2-[(2-methyl-1,3-benzothiazol-6-yl)sulfonylamino]-N-(3-phenylpropyl)acetamide
SMILESCc1nc2ccc(S(=O)(=O)NCC(=O)NCCCc3ccccc3)cc2s1
InChIInChI=1S/C19H21N3O3S2/c1-14-22-17-10-9-16(12-18(17)26-14)27(24,25)21-13-19(23)20-11-5-8-15-6-3-2-4-7-15/h2-4,6-7,9-10,12,21H,5,8,11,13H2,1H3,(H,20,23)
InChIKeyRXVYGBWRXKBNOG-UHFFFAOYSA-N
XLogP2.63
TPSA88.16 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.53
LogP ≤ 52.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-benzyl-2-[(2-methyl-1,3-benzothiazol-6-yl)sulfonylamino]acetamide
CID 6624557
N-butyl-2-[(2-methyl-1,3-benzothiazol-6-yl)sulfonylamino]acetamide
CID 23603180
N-benzyl-N-methyl-2-[(2-methyl-1,3-benzothiazol-6-yl)sulfonylamino]acetamide
CID 6620438
2-[(2-methyl-1,3-benzothiazol-6-yl)sulfonylamino]-N-(3-methylphenyl)acetamide
CID 23603181
2-[(2-methylphenyl)sulfonylamino]-N-(3-phenylpropyl)acetamide
CID 112994846
N-(methoxymethyl)-2-methyl-1,3-benzothiazole-6-sulfonamide
CID 58839440
N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-2-methyl-1,3-benzothiazole-6-sulfonamide
CID 3235747
N-(3-phenylpropyl)-2-[[4-(trifluoromethoxy)phenyl]sulfonylamino]acetamide
CID 78768135
2-[(4-fluoro-2-methylphenyl)sulfonylamino]-N-(3-phenylpropyl)acetamide
CID 112994823
2-methyl-N-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]-1,3-benzothiazole-6-sulfonamide
CID 3239139
2-[methyl-[(2-methyl-1,3-benzothiazol-6-yl)sulfonyl]amino]-N-[2-(3-methylphenyl)ethyl]acetamide
CID 20889191
N-[3-(1,3-benzothiazol-2-yl)propyl]-2-[[3-(trifluoromethyl)phenyl]sulfonylamino]acetamide
CID 55520288

Frequently Asked Questions

What is the IUPAC name of 2-[(2-methyl-1,3-benzothiazol-6-yl)sulfonylamino]-N-(3-phenylpropyl)acetamide?
The IUPAC name of 2-[(2-methyl-1,3-benzothiazol-6-yl)sulfonylamino]-N-(3-phenylpropyl)acetamide (CID 23603157) is 2-[(2-methyl-1,3-benzothiazol-6-yl)sulfonylamino]-N-(3-phenylpropyl)acetamide.
What is the SMILES notation for 2-[(2-methyl-1,3-benzothiazol-6-yl)sulfonylamino]-N-(3-phenylpropyl)acetamide?
The canonical SMILES for 2-[(2-methyl-1,3-benzothiazol-6-yl)sulfonylamino]-N-(3-phenylpropyl)acetamide is Cc1nc2ccc(S(=O)(=O)NCC(=O)NCCCc3ccccc3)cc2s1.
What is the InChIKey of 2-[(2-methyl-1,3-benzothiazol-6-yl)sulfonylamino]-N-(3-phenylpropyl)acetamide?
The InChIKey is RXVYGBWRXKBNOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21N3O3S2/c1-14-22-17-10-9-16(12-18(17)26-14)27(24,25)21-13-19(23)20-11-5-8-15-6-3-2-4-7-15/h2-4,6-7,9-10,12,21H,5,8,11,13H2,1H3,(H,20,23).
What are the key properties of 2-[(2-methyl-1,3-benzothiazol-6-yl)sulfonylamino]-N-(3-phenylpropyl)acetamide?
2-[(2-methyl-1,3-benzothiazol-6-yl)sulfonylamino]-N-(3-phenylpropyl)acetamide has a molecular weight of 403.53 g/mol, XLogP of 2.63, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-methyl-1,3-benzothiazol-6-yl)sulfonylamino]-N-(3-phenylpropyl)acetamide is sourced from PubChem (CID 23603157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).