2,5-dimethyl-N-[2-[(6-nitro-1,3-benzothiazol-2-yl)amino]ethyl]benzenesulfonamide

C17H18N4O4S2 — CID 56575093

IUPAC2,5-dimethyl-N-[2-[(6-nitro-1,3-benzothiazol-2-yl)amino]ethyl]benzenesulfonamide
SMILESCc1ccc(C)c(S(=O)(=O)NCCNc2nc3ccc([N+](=O)[O-])cc3s2)c1
InChIInChI=1S/C17H18N4O4S2/c1-11-3-4-12(2)16(9-11)27(24,25)19-8-7-18-17-20-14-6-5-13(21(22)23)10-15(14)26-17/h3-6,9-10,19H,7-8H2,1-2H3,(H,18,20)
InChIKeyLZZJZRZWDLIUFD-UHFFFAOYSA-N
MW406.49 g/mol
LogP3.21
Rot. Bonds7

About 2,5-dimethyl-N-[2-[(6-nitro-1,3-benzothiazol-2-yl)amino]ethyl]benzenesulfonamide

2,5-dimethyl-N-[2-[(6-nitro-1,3-benzothiazol-2-yl)amino]ethyl]benzenesulfonamide (PubChem CID 56575093) has the molecular formula C17H18N4O4S2 and a molecular weight of 406.49 g/mol. Its IUPAC name is 2,5-dimethyl-N-[2-[(6-nitro-1,3-benzothiazol-2-yl)amino]ethyl]benzenesulfonamide.

Molecular Properties

Compound Name2,5-dimethyl-N-[2-[(6-nitro-1,3-benzothiazol-2-yl)amino]ethyl]benzenesulfonamide
PubChem CID56575093
Molecular FormulaC17H18N4O4S2
Molecular Weight406.49 g/mol
Exact Mass406.08
IUPAC Name2,5-dimethyl-N-[2-[(6-nitro-1,3-benzothiazol-2-yl)amino]ethyl]benzenesulfonamide
SMILESCc1ccc(C)c(S(=O)(=O)NCCNc2nc3ccc([N+](=O)[O-])cc3s2)c1
InChIInChI=1S/C17H18N4O4S2/c1-11-3-4-12(2)16(9-11)27(24,25)19-8-7-18-17-20-14-6-5-13(21(22)23)10-15(14)26-17/h3-6,9-10,19H,7-8H2,1-2H3,(H,18,20)
InChIKeyLZZJZRZWDLIUFD-UHFFFAOYSA-N
XLogP3.21
TPSA114.23 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.49
LogP ≤ 53.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

3-[(2,5-dimethylphenyl)sulfonylamino]-N-(6-methyl-1,3-benzothiazol-2-yl)propanamide
CID 42987641
1-chloro-N-(6-nitro-1,3-benzothiazol-2-yl)methanesulfonamide
CID 63665732
2,5-dimethyl-N-[2-(3-methyl-4-nitroanilino)ethyl]benzenesulfonamide
CID 55828216
6-nitro-N-(2-phenoxyethyl)-1,3-benzothiazol-2-amine
CID 53297729
N-[3-(ethylsulfonylamino)propyl]-2-methyl-5-nitrobenzenesulfonamide
CID 49459735
N-[2-(4-methylpiperidin-1-yl)ethyl]-6-nitro-1,3-benzothiazol-2-amine
CID 56575135
2-[2-(2,5-dimethylphenyl)ethenyl]-6-nitro-1,3-benzothiazole
CID 5034143
4-methoxy-N-(6-nitro-1,3-benzothiazol-2-yl)benzenesulfonamide
CID 4180216
N,N-dimethyl-N'-(6-nitro-1,3-benzothiazol-2-yl)-1-phenylethane-1,2-diamine
CID 56575945
(Z)-3-N-methyl-4-(methylideneamino)-1-N-(6-nitro-1,3-benzothiazol-2-yl)but-3-ene-1,3-diamine
CID 142858744
6-nitro-N-(4-nitrophenyl)-1,3-benzothiazol-2-amine
CID 4233082
2-methyl-N-[(5-methyl-2-pyridinyl)methyl]-5-nitrobenzenesulfonamide
CID 162727235

Frequently Asked Questions

What is the IUPAC name of 2,5-dimethyl-N-[2-[(6-nitro-1,3-benzothiazol-2-yl)amino]ethyl]benzenesulfonamide?
The IUPAC name of 2,5-dimethyl-N-[2-[(6-nitro-1,3-benzothiazol-2-yl)amino]ethyl]benzenesulfonamide (CID 56575093) is 2,5-dimethyl-N-[2-[(6-nitro-1,3-benzothiazol-2-yl)amino]ethyl]benzenesulfonamide.
What is the SMILES notation for 2,5-dimethyl-N-[2-[(6-nitro-1,3-benzothiazol-2-yl)amino]ethyl]benzenesulfonamide?
The canonical SMILES for 2,5-dimethyl-N-[2-[(6-nitro-1,3-benzothiazol-2-yl)amino]ethyl]benzenesulfonamide is Cc1ccc(C)c(S(=O)(=O)NCCNc2nc3ccc([N+](=O)[O-])cc3s2)c1.
What is the InChIKey of 2,5-dimethyl-N-[2-[(6-nitro-1,3-benzothiazol-2-yl)amino]ethyl]benzenesulfonamide?
The InChIKey is LZZJZRZWDLIUFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N4O4S2/c1-11-3-4-12(2)16(9-11)27(24,25)19-8-7-18-17-20-14-6-5-13(21(22)23)10-15(14)26-17/h3-6,9-10,19H,7-8H2,1-2H3,(H,18,20).
What are the key properties of 2,5-dimethyl-N-[2-[(6-nitro-1,3-benzothiazol-2-yl)amino]ethyl]benzenesulfonamide?
2,5-dimethyl-N-[2-[(6-nitro-1,3-benzothiazol-2-yl)amino]ethyl]benzenesulfonamide has a molecular weight of 406.49 g/mol, XLogP of 3.21, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5-dimethyl-N-[2-[(6-nitro-1,3-benzothiazol-2-yl)amino]ethyl]benzenesulfonamide is sourced from PubChem (CID 56575093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).