N-[2-(diethylamino)ethyl]-4-methylsulfonyl-N-(6-nitro-1,3-benzothiazol-2-yl)benzamide

C21H24N4O5S2 — CID 41045503

IUPACN-[2-(diethylamino)ethyl]-4-methylsulfonyl-N-(6-nitro-1,3-benzothiazol-2-yl)benzamide
SMILESCCN(CC)CCN(C(=O)c1ccc(S(C)(=O)=O)cc1)c1nc2ccc([N+](=O)[O-])cc2s1
InChIInChI=1S/C21H24N4O5S2/c1-4-23(5-2)12-13-24(20(26)15-6-9-17(10-7-15)32(3,29)30)21-22-18-11-8-16(25(27)28)14-19(18)31-21/h6-11,14H,4-5,12-13H2,1-3H3
InChIKeyYDVBXCTYUDKXHQ-UHFFFAOYSA-N
MW476.58 g/mol
LogP3.60
Rot. Bonds9

About N-[2-(diethylamino)ethyl]-4-methylsulfonyl-N-(6-nitro-1,3-benzothiazol-2-yl)benzamide

N-[2-(diethylamino)ethyl]-4-methylsulfonyl-N-(6-nitro-1,3-benzothiazol-2-yl)benzamide (PubChem CID 41045503) has the molecular formula C21H24N4O5S2 and a molecular weight of 476.58 g/mol. Its IUPAC name is N-[2-(diethylamino)ethyl]-4-methylsulfonyl-N-(6-nitro-1,3-benzothiazol-2-yl)benzamide.

Molecular Properties

Compound NameN-[2-(diethylamino)ethyl]-4-methylsulfonyl-N-(6-nitro-1,3-benzothiazol-2-yl)benzamide
PubChem CID41045503
Molecular FormulaC21H24N4O5S2
Molecular Weight476.58 g/mol
Exact Mass476.12
IUPAC NameN-[2-(diethylamino)ethyl]-4-methylsulfonyl-N-(6-nitro-1,3-benzothiazol-2-yl)benzamide
SMILESCCN(CC)CCN(C(=O)c1ccc(S(C)(=O)=O)cc1)c1nc2ccc([N+](=O)[O-])cc2s1
InChIInChI=1S/C21H24N4O5S2/c1-4-23(5-2)12-13-24(20(26)15-6-9-17(10-7-15)32(3,29)30)21-22-18-11-8-16(25(27)28)14-19(18)31-21/h6-11,14H,4-5,12-13H2,1-3H3
InChIKeyYDVBXCTYUDKXHQ-UHFFFAOYSA-N
XLogP3.60
TPSA113.72 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.58
LogP ≤ 53.60
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-[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-(6-bromo-1,3-benzothiazol-2-yl)-N-[2-(diethylamino)ethyl]-4-methylsulfonylbenzamide
CID 41045415
N-[2-(diethylamino)ethyl]-4-ethylsulfanyl-N-(6-nitro-1,3-benzothiazol-2-yl)benzamide
CID 41045501
N-(6-bromo-1,3-benzothiazol-2-yl)-N-[2-(diethylamino)ethyl]-4-nitrobenzamide
CID 41345232
N-(1,3-benzothiazol-2-yl)-N-[2-(diethylamino)ethyl]-4-methylsulfonylbenzamide;hydrochloride
CID 44927861
N-[2-(dimethylamino)ethyl]-3-methylsulfonyl-N-(6-nitro-1,3-benzothiazol-2-yl)benzamide;hydrochloride
CID 44928104
N-[2-(diethylamino)ethyl]-N-(6-methyl-1,3-benzothiazol-2-yl)-3-nitrobenzamide;hydrochloride
CID 44924983
2-(benzenesulfonyl)-N-[2-(diethylamino)ethyl]-N-(6-nitro-1,3-benzothiazol-2-yl)acetamide;hydrochloride
CID 44928108
2-(4-chlorophenyl)sulfonyl-N-[2-(diethylamino)ethyl]-N-(6-nitro-1,3-benzothiazol-2-yl)acetamide
CID 41045480
N-(1,3-benzothiazol-2-yl)-N-[2-(diethylamino)ethyl]-3,5-dinitrobenzamide
CID 41026996
N-(6-chloro-1,3-benzothiazol-2-yl)-N-[2-(diethylamino)ethyl]-4-(diethylsulfamoyl)benzamide;hydrochloride
CID 44925420

Frequently Asked Questions

What is the IUPAC name of N-[2-(diethylamino)ethyl]-4-methylsulfonyl-N-(6-nitro-1,3-benzothiazol-2-yl)benzamide?
The IUPAC name of N-[2-(diethylamino)ethyl]-4-methylsulfonyl-N-(6-nitro-1,3-benzothiazol-2-yl)benzamide (CID 41045503) is N-[2-(diethylamino)ethyl]-4-methylsulfonyl-N-(6-nitro-1,3-benzothiazol-2-yl)benzamide.
What is the SMILES notation for N-[2-(diethylamino)ethyl]-4-methylsulfonyl-N-(6-nitro-1,3-benzothiazol-2-yl)benzamide?
The canonical SMILES for N-[2-(diethylamino)ethyl]-4-methylsulfonyl-N-(6-nitro-1,3-benzothiazol-2-yl)benzamide is CCN(CC)CCN(C(=O)c1ccc(S(C)(=O)=O)cc1)c1nc2ccc([N+](=O)[O-])cc2s1.
What is the InChIKey of N-[2-(diethylamino)ethyl]-4-methylsulfonyl-N-(6-nitro-1,3-benzothiazol-2-yl)benzamide?
The InChIKey is YDVBXCTYUDKXHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N4O5S2/c1-4-23(5-2)12-13-24(20(26)15-6-9-17(10-7-15)32(3,29)30)21-22-18-11-8-16(25(27)28)14-19(18)31-21/h6-11,14H,4-5,12-13H2,1-3H3.
What are the key properties of N-[2-(diethylamino)ethyl]-4-methylsulfonyl-N-(6-nitro-1,3-benzothiazol-2-yl)benzamide?
N-[2-(diethylamino)ethyl]-4-methylsulfonyl-N-(6-nitro-1,3-benzothiazol-2-yl)benzamide has a molecular weight of 476.58 g/mol, XLogP of 3.60, 9 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(diethylamino)ethyl]-4-methylsulfonyl-N-(6-nitro-1,3-benzothiazol-2-yl)benzamide is sourced from PubChem (CID 41045503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).