N-[2-(dimethylamino)ethyl]-2-methylsulfonyl-N-(6-nitro-1,3-benzothiazol-2-yl)benzamide;hydrochloride

C19H21ClN4O5S2 — CID 18577251

IUPACN-[2-(dimethylamino)ethyl]-2-methylsulfonyl-N-(6-nitro-1,3-benzothiazol-2-yl)benzamide;hydrochloride
SMILESCN(C)CCN(C(=O)c1ccccc1S(C)(=O)=O)c1nc2ccc([N+](=O)[O-])cc2s1.Cl
InChIInChI=1S/C19H20N4O5S2.ClH/c1-21(2)10-11-22(18(24)14-6-4-5-7-17(14)30(3,27)28)19-20-15-9-8-13(23(25)26)12-16(15)29-19;/h4-9,12H,10-11H2,1-3H3;1H
InChIKeyOWARGMVODFDMDF-UHFFFAOYSA-N
MW484.99 g/mol
LogP3.24
Rot. Bonds7

About N-[2-(dimethylamino)ethyl]-2-methylsulfonyl-N-(6-nitro-1,3-benzothiazol-2-yl)benzamide;hydrochloride

N-[2-(dimethylamino)ethyl]-2-methylsulfonyl-N-(6-nitro-1,3-benzothiazol-2-yl)benzamide;hydrochloride (PubChem CID 18577251) has the molecular formula C19H21ClN4O5S2 and a molecular weight of 484.99 g/mol. Its IUPAC name is N-[2-(dimethylamino)ethyl]-2-methylsulfonyl-N-(6-nitro-1,3-benzothiazol-2-yl)benzamide;hydrochloride.

Molecular Properties

Compound NameN-[2-(dimethylamino)ethyl]-2-methylsulfonyl-N-(6-nitro-1,3-benzothiazol-2-yl)benzamide;hydrochloride
PubChem CID18577251
Molecular FormulaC19H21ClN4O5S2
Molecular Weight484.99 g/mol
Exact Mass484.06
IUPAC NameN-[2-(dimethylamino)ethyl]-2-methylsulfonyl-N-(6-nitro-1,3-benzothiazol-2-yl)benzamide;hydrochloride
SMILESCN(C)CCN(C(=O)c1ccccc1S(C)(=O)=O)c1nc2ccc([N+](=O)[O-])cc2s1.Cl
InChIInChI=1S/C19H20N4O5S2.ClH/c1-21(2)10-11-22(18(24)14-6-4-5-7-17(14)30(3,27)28)19-20-15-9-8-13(23(25)26)12-16(15)29-19;/h4-9,12H,10-11H2,1-3H3;1H
InChIKeyOWARGMVODFDMDF-UHFFFAOYSA-N
XLogP3.24
TPSA113.72 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.99
LogP ≤ 53.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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-(6-bromo-1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]-2-methylsulfonylbenzamide
CID 41045379
N-[2-(dimethylamino)ethyl]-3-methylsulfonyl-N-(6-nitro-1,3-benzothiazol-2-yl)benzamide;hydrochloride
CID 44928104
N-[2-(dimethylamino)ethyl]-N-(6-ethyl-1,3-benzothiazol-2-yl)-2-methylsulfonylbenzamide
CID 41044932
N-[3-(dimethylamino)propyl]-N-(6-ethyl-1,3-benzothiazol-2-yl)-2-methylsulfonylbenzamide;hydrochloride
CID 44931867
N-(6-bromo-1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]-2-methylsulfonylbenzamide
CID 41045417
N-[3-(dimethylamino)propyl]-4-methylsulfonyl-N-(6-nitro-1,3-benzothiazol-2-yl)benzamide
CID 16799965
N-[2-(dimethylamino)ethyl]-2-ethylsulfonyl-N-(6-methyl-1,3-benzothiazol-2-yl)benzamide;hydrochloride
CID 44927871
dimethyl-[2-[(2-methylsulfanylbenzoyl)-(6-nitro-1,3-benzothiazol-2-yl)amino]ethyl]azanium
CID 7580232
N-(1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]-2-nitrobenzamide;hydrochloride
CID 44922680
N-[2-(diethylamino)ethyl]-3-methylsulfonyl-N-(6-nitro-1,3-benzothiazol-2-yl)benzamide;hydrochloride
CID 44928122
dimethyl-[2-[(6-methyl-1,3-benzothiazol-2-yl)-(2-methylsulfonylbenzoyl)amino]ethyl]azanium
CID 7580128
2-chloro-N-[3-(dimethylamino)propyl]-N-(6-methyl-1,3-benzothiazol-2-yl)-5-nitrobenzamide;hydrochloride
CID 44929629

Frequently Asked Questions

What is the IUPAC name of N-[2-(dimethylamino)ethyl]-2-methylsulfonyl-N-(6-nitro-1,3-benzothiazol-2-yl)benzamide;hydrochloride?
The IUPAC name of N-[2-(dimethylamino)ethyl]-2-methylsulfonyl-N-(6-nitro-1,3-benzothiazol-2-yl)benzamide;hydrochloride (CID 18577251) is N-[2-(dimethylamino)ethyl]-2-methylsulfonyl-N-(6-nitro-1,3-benzothiazol-2-yl)benzamide;hydrochloride.
What is the SMILES notation for N-[2-(dimethylamino)ethyl]-2-methylsulfonyl-N-(6-nitro-1,3-benzothiazol-2-yl)benzamide;hydrochloride?
The canonical SMILES for N-[2-(dimethylamino)ethyl]-2-methylsulfonyl-N-(6-nitro-1,3-benzothiazol-2-yl)benzamide;hydrochloride is CN(C)CCN(C(=O)c1ccccc1S(C)(=O)=O)c1nc2ccc([N+](=O)[O-])cc2s1.Cl.
What is the InChIKey of N-[2-(dimethylamino)ethyl]-2-methylsulfonyl-N-(6-nitro-1,3-benzothiazol-2-yl)benzamide;hydrochloride?
The InChIKey is OWARGMVODFDMDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20N4O5S2.ClH/c1-21(2)10-11-22(18(24)14-6-4-5-7-17(14)30(3,27)28)19-20-15-9-8-13(23(25)26)12-16(15)29-19;/h4-9,12H,10-11H2,1-3H3;1H.
What are the key properties of N-[2-(dimethylamino)ethyl]-2-methylsulfonyl-N-(6-nitro-1,3-benzothiazol-2-yl)benzamide;hydrochloride?
N-[2-(dimethylamino)ethyl]-2-methylsulfonyl-N-(6-nitro-1,3-benzothiazol-2-yl)benzamide;hydrochloride has a molecular weight of 484.99 g/mol, XLogP of 3.24, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(dimethylamino)ethyl]-2-methylsulfonyl-N-(6-nitro-1,3-benzothiazol-2-yl)benzamide;hydrochloride is sourced from PubChem (CID 18577251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).