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

C19H21ClN4O5S2 — CID 44928104

IUPACN-[2-(dimethylamino)ethyl]-3-methylsulfonyl-N-(6-nitro-1,3-benzothiazol-2-yl)benzamide;hydrochloride
SMILESCN(C)CCN(C(=O)c1cccc(S(C)(=O)=O)c1)c1nc2ccc([N+](=O)[O-])cc2s1.Cl
InChIInChI=1S/C19H20N4O5S2.ClH/c1-21(2)9-10-22(18(24)13-5-4-6-15(11-13)30(3,27)28)19-20-16-8-7-14(23(25)26)12-17(16)29-19;/h4-8,11-12H,9-10H2,1-3H3;1H
InChIKeyKTCZXQQKKVZKLQ-UHFFFAOYSA-N
MW484.99 g/mol
LogP3.24
Rot. Bonds7

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

N-[2-(dimethylamino)ethyl]-3-methylsulfonyl-N-(6-nitro-1,3-benzothiazol-2-yl)benzamide;hydrochloride (PubChem CID 44928104) has the molecular formula C19H21ClN4O5S2 and a molecular weight of 484.99 g/mol. Its IUPAC name is N-[2-(dimethylamino)ethyl]-3-methylsulfonyl-N-(6-nitro-1,3-benzothiazol-2-yl)benzamide;hydrochloride.

Molecular Properties

Compound NameN-[2-(dimethylamino)ethyl]-3-methylsulfonyl-N-(6-nitro-1,3-benzothiazol-2-yl)benzamide;hydrochloride
PubChem CID44928104
Molecular FormulaC19H21ClN4O5S2
Molecular Weight484.99 g/mol
Exact Mass484.06
IUPAC NameN-[2-(dimethylamino)ethyl]-3-methylsulfonyl-N-(6-nitro-1,3-benzothiazol-2-yl)benzamide;hydrochloride
SMILESCN(C)CCN(C(=O)c1cccc(S(C)(=O)=O)c1)c1nc2ccc([N+](=O)[O-])cc2s1.Cl
InChIInChI=1S/C19H20N4O5S2.ClH/c1-21(2)9-10-22(18(24)13-5-4-6-15(11-13)30(3,27)28)19-20-16-8-7-14(23(25)26)12-17(16)29-19;/h4-8,11-12H,9-10H2,1-3H3;1H
InChIKeyKTCZXQQKKVZKLQ-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'}

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[2-(diethylamino)ethyl]-3-methylsulfonyl-N-(6-nitro-1,3-benzothiazol-2-yl)benzamide;hydrochloride
CID 44928122
N-[3-(dimethylamino)propyl]-4-methylsulfonyl-N-(6-nitro-1,3-benzothiazol-2-yl)benzamide
CID 16799965
N-[2-(dimethylamino)ethyl]-2-methylsulfonyl-N-(6-nitro-1,3-benzothiazol-2-yl)benzamide;hydrochloride
CID 18577251
N-[2-(diethylamino)ethyl]-4-methylsulfonyl-N-(6-nitro-1,3-benzothiazol-2-yl)benzamide
CID 41045503
N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)-N-(2-morpholin-4-ylethyl)-3-nitrobenzamide;hydrochloride
CID 44947891
4-cyano-N-[2-(dimethylamino)ethyl]-N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)benzamide;hydrochloride
CID 18589749
N-(1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]-3,5-dinitrobenzamide
CID 41026835
N-[2-(dimethylamino)ethyl]-4-[methyl(phenyl)sulfamoyl]-N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)benzamide;hydrochloride
CID 44947669
4-(dibutylsulfamoyl)-N-[2-(dimethylamino)ethyl]-N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)benzamide;hydrochloride
CID 44947678
N-[2-(dimethylamino)ethyl]-N-(6-ethoxy-1,3-benzothiazol-2-yl)-4-nitrobenzamide;hydrochloride
CID 44923033
N-[2-(dimethylamino)ethyl]-3-(4-fluorophenyl)sulfonyl-N-(6-nitro-1,3-benzothiazol-2-yl)propanamide;hydrochloride
CID 44928098
N-[2-(dimethylamino)ethyl]-4-(4-fluorophenyl)sulfonyl-N-(6-nitro-1,3-benzothiazol-2-yl)butanamide;hydrochloride
CID 18585934

Frequently Asked Questions

What is the IUPAC name of N-[2-(dimethylamino)ethyl]-3-methylsulfonyl-N-(6-nitro-1,3-benzothiazol-2-yl)benzamide;hydrochloride?
The IUPAC name of N-[2-(dimethylamino)ethyl]-3-methylsulfonyl-N-(6-nitro-1,3-benzothiazol-2-yl)benzamide;hydrochloride (CID 44928104) is N-[2-(dimethylamino)ethyl]-3-methylsulfonyl-N-(6-nitro-1,3-benzothiazol-2-yl)benzamide;hydrochloride.
What is the SMILES notation for N-[2-(dimethylamino)ethyl]-3-methylsulfonyl-N-(6-nitro-1,3-benzothiazol-2-yl)benzamide;hydrochloride?
The canonical SMILES for N-[2-(dimethylamino)ethyl]-3-methylsulfonyl-N-(6-nitro-1,3-benzothiazol-2-yl)benzamide;hydrochloride is CN(C)CCN(C(=O)c1cccc(S(C)(=O)=O)c1)c1nc2ccc([N+](=O)[O-])cc2s1.Cl.
What is the InChIKey of N-[2-(dimethylamino)ethyl]-3-methylsulfonyl-N-(6-nitro-1,3-benzothiazol-2-yl)benzamide;hydrochloride?
The InChIKey is KTCZXQQKKVZKLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20N4O5S2.ClH/c1-21(2)9-10-22(18(24)13-5-4-6-15(11-13)30(3,27)28)19-20-16-8-7-14(23(25)26)12-17(16)29-19;/h4-8,11-12H,9-10H2,1-3H3;1H.
What are the key properties of N-[2-(dimethylamino)ethyl]-3-methylsulfonyl-N-(6-nitro-1,3-benzothiazol-2-yl)benzamide;hydrochloride?
N-[2-(dimethylamino)ethyl]-3-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]-3-methylsulfonyl-N-(6-nitro-1,3-benzothiazol-2-yl)benzamide;hydrochloride is sourced from PubChem (CID 44928104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).