N-[2-(dimethylamino)ethyl]-4-(4-methylphenyl)sulfonyl-N-(6-nitro-1,3-benzothiazol-2-yl)butanamide

C22H26N4O5S2 — CID 18585703

IUPACN-[2-(dimethylamino)ethyl]-4-(4-methylphenyl)sulfonyl-N-(6-nitro-1,3-benzothiazol-2-yl)butanamide
SMILESCc1ccc(S(=O)(=O)CCCC(=O)N(CCN(C)C)c2nc3ccc([N+](=O)[O-])cc3s2)cc1
InChIInChI=1S/C22H26N4O5S2/c1-16-6-9-18(10-7-16)33(30,31)14-4-5-21(27)25(13-12-24(2)3)22-23-19-11-8-17(26(28)29)15-20(19)32-22/h6-11,15H,4-5,12-14H2,1-3H3
InChIKeyGLRYDFHGEONLIJ-UHFFFAOYSA-N
MW490.61 g/mol
LogP3.66
Rot. Bonds10

About N-[2-(dimethylamino)ethyl]-4-(4-methylphenyl)sulfonyl-N-(6-nitro-1,3-benzothiazol-2-yl)butanamide

N-[2-(dimethylamino)ethyl]-4-(4-methylphenyl)sulfonyl-N-(6-nitro-1,3-benzothiazol-2-yl)butanamide (PubChem CID 18585703) has the molecular formula C22H26N4O5S2 and a molecular weight of 490.61 g/mol. Its IUPAC name is N-[2-(dimethylamino)ethyl]-4-(4-methylphenyl)sulfonyl-N-(6-nitro-1,3-benzothiazol-2-yl)butanamide.

Molecular Properties

Compound NameN-[2-(dimethylamino)ethyl]-4-(4-methylphenyl)sulfonyl-N-(6-nitro-1,3-benzothiazol-2-yl)butanamide
PubChem CID18585703
Molecular FormulaC22H26N4O5S2
Molecular Weight490.61 g/mol
Exact Mass490.13
IUPAC NameN-[2-(dimethylamino)ethyl]-4-(4-methylphenyl)sulfonyl-N-(6-nitro-1,3-benzothiazol-2-yl)butanamide
SMILESCc1ccc(S(=O)(=O)CCCC(=O)N(CCN(C)C)c2nc3ccc([N+](=O)[O-])cc3s2)cc1
InChIInChI=1S/C22H26N4O5S2/c1-16-6-9-18(10-7-16)33(30,31)14-4-5-21(27)25(13-12-24(2)3)22-23-19-11-8-17(26(28)29)15-20(19)32-22/h6-11,15H,4-5,12-14H2,1-3H3
InChIKeyGLRYDFHGEONLIJ-UHFFFAOYSA-N
XLogP3.66
TPSA113.72 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.61
LogP ≤ 53.66
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-(dimethylamino)ethyl]-4-(4-fluorophenyl)sulfonyl-N-(6-nitro-1,3-benzothiazol-2-yl)butanamide;hydrochloride
CID 18585934
N-[2-(dimethylamino)ethyl]-3-(4-fluorophenyl)sulfonyl-N-(6-nitro-1,3-benzothiazol-2-yl)propanamide;hydrochloride
CID 44928098
N-[3-(dimethylamino)propyl]-3-(4-fluorophenyl)sulfonyl-N-(6-nitro-1,3-benzothiazol-2-yl)propanamide;hydrochloride
CID 44931967
N-[2-(dimethylamino)ethyl]-4-(4-methylphenyl)sulfonyl-N-(6-methylsulfanyl-1,3-benzothiazol-2-yl)butanamide;hydrochloride
CID 44947307
4-(benzenesulfonyl)-N-[2-(dimethylamino)ethyl]-N-(6-methyl-1,3-benzothiazol-2-yl)butanamide;hydrochloride
CID 18585670
N-[3-(dimethylamino)propyl]-4-(4-methylphenyl)sulfanyl-N-(6-nitro-1,3-benzothiazol-2-yl)butanamide
CID 41085559
N-[2-(dimethylamino)ethyl]-N-(6-fluoro-1,3-benzothiazol-2-yl)-3-(4-methylphenyl)sulfonylpropanamide;hydrochloride
CID 44928033
N-[2-(dimethylamino)ethyl]-N-(5,6-dimethyl-1,3-benzothiazol-2-yl)-4-(4-fluorophenyl)sulfonylbutanamide
CID 41274224
N-[2-(diethylamino)ethyl]-N-(6-ethyl-1,3-benzothiazol-2-yl)-4-(4-methylphenyl)sulfonylbutanamide
CID 41272759
4-(4-chlorophenyl)sulfonyl-N-[2-(dimethylamino)ethyl]-N-(6-ethyl-1,3-benzothiazol-2-yl)butanamide
CID 41274270
N-[2-(dimethylamino)ethyl]-N-(6-ethyl-1,3-benzothiazol-2-yl)-4-(4-methoxyphenyl)sulfonylbutanamide
CID 41272922
N-(1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]-3-(4-methylphenyl)sulfonylpropanamide
CID 41027156

Frequently Asked Questions

What is the IUPAC name of N-[2-(dimethylamino)ethyl]-4-(4-methylphenyl)sulfonyl-N-(6-nitro-1,3-benzothiazol-2-yl)butanamide?
The IUPAC name of N-[2-(dimethylamino)ethyl]-4-(4-methylphenyl)sulfonyl-N-(6-nitro-1,3-benzothiazol-2-yl)butanamide (CID 18585703) is N-[2-(dimethylamino)ethyl]-4-(4-methylphenyl)sulfonyl-N-(6-nitro-1,3-benzothiazol-2-yl)butanamide.
What is the SMILES notation for N-[2-(dimethylamino)ethyl]-4-(4-methylphenyl)sulfonyl-N-(6-nitro-1,3-benzothiazol-2-yl)butanamide?
The canonical SMILES for N-[2-(dimethylamino)ethyl]-4-(4-methylphenyl)sulfonyl-N-(6-nitro-1,3-benzothiazol-2-yl)butanamide is Cc1ccc(S(=O)(=O)CCCC(=O)N(CCN(C)C)c2nc3ccc([N+](=O)[O-])cc3s2)cc1.
What is the InChIKey of N-[2-(dimethylamino)ethyl]-4-(4-methylphenyl)sulfonyl-N-(6-nitro-1,3-benzothiazol-2-yl)butanamide?
The InChIKey is GLRYDFHGEONLIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N4O5S2/c1-16-6-9-18(10-7-16)33(30,31)14-4-5-21(27)25(13-12-24(2)3)22-23-19-11-8-17(26(28)29)15-20(19)32-22/h6-11,15H,4-5,12-14H2,1-3H3.
What are the key properties of N-[2-(dimethylamino)ethyl]-4-(4-methylphenyl)sulfonyl-N-(6-nitro-1,3-benzothiazol-2-yl)butanamide?
N-[2-(dimethylamino)ethyl]-4-(4-methylphenyl)sulfonyl-N-(6-nitro-1,3-benzothiazol-2-yl)butanamide has a molecular weight of 490.61 g/mol, XLogP of 3.66, 10 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(dimethylamino)ethyl]-4-(4-methylphenyl)sulfonyl-N-(6-nitro-1,3-benzothiazol-2-yl)butanamide is sourced from PubChem (CID 18585703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).