N-[(1R)-1-(1,3-benzothiazol-2-yl)ethyl]-N-methyl-4-nitrobenzenesulfonamide

C16H15N3O4S2 — CID 8801949

IUPACN-[(1R)-1-(1,3-benzothiazol-2-yl)ethyl]-N-methyl-4-nitrobenzenesulfonamide
SMILESC[C@H](c1nc2ccccc2s1)N(C)S(=O)(=O)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C16H15N3O4S2/c1-11(16-17-14-5-3-4-6-15(14)24-16)18(2)25(22,23)13-9-7-12(8-10-13)19(20)21/h3-11H,1-2H3/t11-/m1/s1
InChIKeyXHJLCVGXNHFXJA-LLVKDONJSA-N
MW377.45 g/mol
LogP3.59
Rot. Bonds5

About N-[(1R)-1-(1,3-benzothiazol-2-yl)ethyl]-N-methyl-4-nitrobenzenesulfonamide

N-[(1R)-1-(1,3-benzothiazol-2-yl)ethyl]-N-methyl-4-nitrobenzenesulfonamide (PubChem CID 8801949) has the molecular formula C16H15N3O4S2 and a molecular weight of 377.45 g/mol. Its IUPAC name is N-[(1R)-1-(1,3-benzothiazol-2-yl)ethyl]-N-methyl-4-nitrobenzenesulfonamide.

Molecular Properties

Compound NameN-[(1R)-1-(1,3-benzothiazol-2-yl)ethyl]-N-methyl-4-nitrobenzenesulfonamide
PubChem CID8801949
Molecular FormulaC16H15N3O4S2
Molecular Weight377.45 g/mol
Exact Mass377.05
IUPAC NameN-[(1R)-1-(1,3-benzothiazol-2-yl)ethyl]-N-methyl-4-nitrobenzenesulfonamide
SMILESC[C@H](c1nc2ccccc2s1)N(C)S(=O)(=O)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C16H15N3O4S2/c1-11(16-17-14-5-3-4-6-15(14)24-16)18(2)25(22,23)13-9-7-12(8-10-13)19(20)21/h3-11H,1-2H3/t11-/m1/s1
InChIKeyXHJLCVGXNHFXJA-LLVKDONJSA-N
XLogP3.59
TPSA93.41 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.45
LogP ≤ 53.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-[(1S)-1-(1,3-benzothiazol-2-yl)ethyl]-N,4-dimethyl-3-nitrobenzenesulfonamide
CID 8802221
N-[(1R)-1-(1,3-benzothiazol-2-yl)ethyl]-4-bromo-N-methylbenzenesulfonamide
CID 8801960
N-[(1R)-1-(1,3-benzothiazol-2-yl)ethyl]-4-ethoxy-N-methylbenzenesulfonamide
CID 8802002
3-acetyl-N-[1-(1,3-benzothiazol-2-yl)ethyl]-N-methylbenzenesulfonamide
CID 46452847
N-[(1S)-1-(1,3-benzothiazol-2-yl)ethyl]-2,6-dichloro-N-methylbenzenesulfonamide
CID 8802123
N-[(1S)-1-(1,3-benzothiazol-2-yl)ethyl]-N-methyl-2,4-dinitroaniline
CID 9025714
N-[(1R)-1-(1,3-benzothiazol-2-yl)ethyl]-N-methyl-2-oxo-3,4-dihydro-1H-quinoline-6-sulfonamide
CID 8802288
N-[1-(1,3-benzothiazol-2-yl)ethyl]-N-methyl-2-(4-nitrophenyl)sulfanylacetamide
CID 46452321
N-[(1S)-1-(1,3-benzothiazol-2-yl)ethyl]-N,2,5-trimethylbenzenesulfonamide
CID 8802278
4-[[(1S)-1-(1,3-benzothiazol-2-yl)ethyl]-methylamino]-3-nitrobenzenesulfonamide
CID 9025721
N-[(1R)-1-(1,3-benzothiazol-2-yl)ethyl]-2-(dimethylamino)-N-methyl-5-nitrobenzamide
CID 9278993
2-[[(1S)-1-(1,3-benzothiazol-2-yl)ethyl]-methylamino]-N-(2-methyl-5-nitrophenyl)acetamide
CID 9047943

Frequently Asked Questions

What is the IUPAC name of N-[(1R)-1-(1,3-benzothiazol-2-yl)ethyl]-N-methyl-4-nitrobenzenesulfonamide?
The IUPAC name of N-[(1R)-1-(1,3-benzothiazol-2-yl)ethyl]-N-methyl-4-nitrobenzenesulfonamide (CID 8801949) is N-[(1R)-1-(1,3-benzothiazol-2-yl)ethyl]-N-methyl-4-nitrobenzenesulfonamide.
What is the SMILES notation for N-[(1R)-1-(1,3-benzothiazol-2-yl)ethyl]-N-methyl-4-nitrobenzenesulfonamide?
The canonical SMILES for N-[(1R)-1-(1,3-benzothiazol-2-yl)ethyl]-N-methyl-4-nitrobenzenesulfonamide is C[C@H](c1nc2ccccc2s1)N(C)S(=O)(=O)c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of N-[(1R)-1-(1,3-benzothiazol-2-yl)ethyl]-N-methyl-4-nitrobenzenesulfonamide?
The InChIKey is XHJLCVGXNHFXJA-LLVKDONJSA-N. The full InChI is InChI=1S/C16H15N3O4S2/c1-11(16-17-14-5-3-4-6-15(14)24-16)18(2)25(22,23)13-9-7-12(8-10-13)19(20)21/h3-11H,1-2H3/t11-/m1/s1.
What are the key properties of N-[(1R)-1-(1,3-benzothiazol-2-yl)ethyl]-N-methyl-4-nitrobenzenesulfonamide?
N-[(1R)-1-(1,3-benzothiazol-2-yl)ethyl]-N-methyl-4-nitrobenzenesulfonamide has a molecular weight of 377.45 g/mol, XLogP of 3.59, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1R)-1-(1,3-benzothiazol-2-yl)ethyl]-N-methyl-4-nitrobenzenesulfonamide is sourced from PubChem (CID 8801949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).