4-[[(1S)-1-(1,3-benzothiazol-2-yl)ethyl]-methylamino]-3-nitrobenzenesulfonamide

C16H16N4O4S2 — CID 9025721

IUPAC4-[[(1S)-1-(1,3-benzothiazol-2-yl)ethyl]-methylamino]-3-nitrobenzenesulfonamide
SMILESC[C@@H](c1nc2ccccc2s1)N(C)c1ccc(S(N)(=O)=O)cc1[N+](=O)[O-]
InChIInChI=1S/C16H16N4O4S2/c1-10(16-18-12-5-3-4-6-15(12)25-16)19(2)13-8-7-11(26(17,23)24)9-14(13)20(21)22/h3-10H,1-2H3,(H2,17,23,24)/t10-/m0/s1
InChIKeyVWDRVHRFCSMGFL-JTQLQIEISA-N
MW392.46 g/mol
LogP3.05
Rot. Bonds5

About 4-[[(1S)-1-(1,3-benzothiazol-2-yl)ethyl]-methylamino]-3-nitrobenzenesulfonamide

4-[[(1S)-1-(1,3-benzothiazol-2-yl)ethyl]-methylamino]-3-nitrobenzenesulfonamide (PubChem CID 9025721) has the molecular formula C16H16N4O4S2 and a molecular weight of 392.46 g/mol. Its IUPAC name is 4-[[(1S)-1-(1,3-benzothiazol-2-yl)ethyl]-methylamino]-3-nitrobenzenesulfonamide.

Molecular Properties

Compound Name4-[[(1S)-1-(1,3-benzothiazol-2-yl)ethyl]-methylamino]-3-nitrobenzenesulfonamide
PubChem CID9025721
Molecular FormulaC16H16N4O4S2
Molecular Weight392.46 g/mol
Exact Mass392.06
IUPAC Name4-[[(1S)-1-(1,3-benzothiazol-2-yl)ethyl]-methylamino]-3-nitrobenzenesulfonamide
SMILESC[C@@H](c1nc2ccccc2s1)N(C)c1ccc(S(N)(=O)=O)cc1[N+](=O)[O-]
InChIInChI=1S/C16H16N4O4S2/c1-10(16-18-12-5-3-4-6-15(12)25-16)19(2)13-8-7-11(26(17,23)24)9-14(13)20(21)22/h3-10H,1-2H3,(H2,17,23,24)/t10-/m0/s1
InChIKeyVWDRVHRFCSMGFL-JTQLQIEISA-N
XLogP3.05
TPSA119.43 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.46
LogP ≤ 53.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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-methyl-2,4-dinitroaniline
CID 9025714
N-[(1S)-1-(1,3-benzothiazol-2-yl)ethyl]-N,4-dimethyl-3-nitrobenzenesulfonamide
CID 8802221
6-[[(1R)-1-(1,3-benzothiazol-2-yl)ethyl]-methylamino]pyridine-3-sulfonamide
CID 9030415
N-[(1R)-1-(1,3-benzothiazol-2-yl)ethyl]-N-methyl-4-nitrobenzenesulfonamide
CID 8801949
2-(N-methyl-2-nitro-4-sulfamoylanilino)propanoic acid
CID 62637022
N-[(1R)-1-(1,3-benzothiazol-2-yl)ethyl]-2-(dimethylamino)-N-methyl-5-nitrobenzamide
CID 9278993
N-[(1R)-1-(1,3-benzothiazol-2-yl)ethyl]-4-bromo-N-methylbenzenesulfonamide
CID 8801960
2-[1-[4-(4-methyl-3-nitrophenyl)sulfonylpiperazin-1-yl]ethyl]-1,3-benzothiazole
CID 46823436
N-[(1R)-1-(1,3-benzothiazol-2-yl)ethyl]-4-ethoxy-N-methyl-3-nitrobenzamide
CID 9469406
N-[1-(1,3-benzothiazol-2-yl)ethyl]-N-methyl-3-(2-nitroanilino)propanamide
CID 24627819
2-[[(1R)-1-(1,3-benzothiazol-2-yl)ethyl]-methylamino]-N-(3-nitrophenyl)acetamide
CID 9047772
N-[1-(1,3-benzothiazol-2-yl)ethyl]-4-(butan-2-ylsulfamoyl)-N-methylbenzamide
CID 46452295

Frequently Asked Questions

What is the IUPAC name of 4-[[(1S)-1-(1,3-benzothiazol-2-yl)ethyl]-methylamino]-3-nitrobenzenesulfonamide?
The IUPAC name of 4-[[(1S)-1-(1,3-benzothiazol-2-yl)ethyl]-methylamino]-3-nitrobenzenesulfonamide (CID 9025721) is 4-[[(1S)-1-(1,3-benzothiazol-2-yl)ethyl]-methylamino]-3-nitrobenzenesulfonamide.
What is the SMILES notation for 4-[[(1S)-1-(1,3-benzothiazol-2-yl)ethyl]-methylamino]-3-nitrobenzenesulfonamide?
The canonical SMILES for 4-[[(1S)-1-(1,3-benzothiazol-2-yl)ethyl]-methylamino]-3-nitrobenzenesulfonamide is C[C@@H](c1nc2ccccc2s1)N(C)c1ccc(S(N)(=O)=O)cc1[N+](=O)[O-].
What is the InChIKey of 4-[[(1S)-1-(1,3-benzothiazol-2-yl)ethyl]-methylamino]-3-nitrobenzenesulfonamide?
The InChIKey is VWDRVHRFCSMGFL-JTQLQIEISA-N. The full InChI is InChI=1S/C16H16N4O4S2/c1-10(16-18-12-5-3-4-6-15(12)25-16)19(2)13-8-7-11(26(17,23)24)9-14(13)20(21)22/h3-10H,1-2H3,(H2,17,23,24)/t10-/m0/s1.
What are the key properties of 4-[[(1S)-1-(1,3-benzothiazol-2-yl)ethyl]-methylamino]-3-nitrobenzenesulfonamide?
4-[[(1S)-1-(1,3-benzothiazol-2-yl)ethyl]-methylamino]-3-nitrobenzenesulfonamide has a molecular weight of 392.46 g/mol, XLogP of 3.05, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(1S)-1-(1,3-benzothiazol-2-yl)ethyl]-methylamino]-3-nitrobenzenesulfonamide is sourced from PubChem (CID 9025721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).