N,N-diethyl-4-[1-[(6-nitro-1,3-benzothiazol-2-yl)amino]ethyl]benzenesulfonamide

C19H22N4O4S2 — CID 56575485

IUPACN,N-diethyl-4-[1-[(6-nitro-1,3-benzothiazol-2-yl)amino]ethyl]benzenesulfonamide
SMILESCCN(CC)S(=O)(=O)c1ccc(C(C)Nc2nc3ccc([N+](=O)[O-])cc3s2)cc1
InChIInChI=1S/C19H22N4O4S2/c1-4-22(5-2)29(26,27)16-9-6-14(7-10-16)13(3)20-19-21-17-11-8-15(23(24)25)12-18(17)28-19/h6-13H,4-5H2,1-3H3,(H,20,21)
InChIKeyKIBQNQQACRFAAW-UHFFFAOYSA-N
MW434.54 g/mol
LogP4.41
Rot. Bonds8

About N,N-diethyl-4-[1-[(6-nitro-1,3-benzothiazol-2-yl)amino]ethyl]benzenesulfonamide

N,N-diethyl-4-[1-[(6-nitro-1,3-benzothiazol-2-yl)amino]ethyl]benzenesulfonamide (PubChem CID 56575485) has the molecular formula C19H22N4O4S2 and a molecular weight of 434.54 g/mol. Its IUPAC name is N,N-diethyl-4-[1-[(6-nitro-1,3-benzothiazol-2-yl)amino]ethyl]benzenesulfonamide.

Molecular Properties

Compound NameN,N-diethyl-4-[1-[(6-nitro-1,3-benzothiazol-2-yl)amino]ethyl]benzenesulfonamide
PubChem CID56575485
Molecular FormulaC19H22N4O4S2
Molecular Weight434.54 g/mol
Exact Mass434.11
IUPAC NameN,N-diethyl-4-[1-[(6-nitro-1,3-benzothiazol-2-yl)amino]ethyl]benzenesulfonamide
SMILESCCN(CC)S(=O)(=O)c1ccc(C(C)Nc2nc3ccc([N+](=O)[O-])cc3s2)cc1
InChIInChI=1S/C19H22N4O4S2/c1-4-22(5-2)29(26,27)16-9-6-14(7-10-16)13(3)20-19-21-17-11-8-15(23(24)25)12-18(17)28-19/h6-13H,4-5H2,1-3H3,(H,20,21)
InChIKeyKIBQNQQACRFAAW-UHFFFAOYSA-N
XLogP4.41
TPSA105.44 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.54
LogP ≤ 54.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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,N-dimethyl-N'-(6-nitro-1,3-benzothiazol-2-yl)-1-phenylethane-1,2-diamine
CID 56575945
6-nitro-N-[(1S)-1-pyridin-2-ylethyl]-1,3-benzothiazol-2-amine
CID 95146064
1-chloro-N-(6-nitro-1,3-benzothiazol-2-yl)methanesulfonamide
CID 63665732
N,N-diethyl-4-[(1R)-1-[(3-nitropyridin-1-ium-2-yl)amino]ethyl]benzenesulfonamide
CID 9108619
(2S)-2-methyl-N-(6-nitro-1,3-benzothiazol-2-yl)pentanamide
CID 940073
4-methoxy-N-(6-nitro-1,3-benzothiazol-2-yl)benzenesulfonamide
CID 4180216
2-chloro-N-[6-[ethyl(methyl)sulfamoyl]-1,3-benzothiazol-2-yl]-5-nitrobenzamide
CID 3530769
4-(diethylsulfamoyl)-N-[6-(dimethylsulfamoyl)-1,3-benzothiazol-2-yl]benzamide
CID 20932189
6-nitro-N-(4-nitrophenyl)-1,3-benzothiazol-2-amine
CID 4233082
1-[(2R)-2-hydroxypropyl]-3-(6-nitro-1,3-benzothiazol-2-yl)urea
CID 58681279
4-(diethylsulfamoyl)-N-(6-ethyl-1,3-benzothiazol-2-yl)benzamide
CID 8873954
2-(2-methylpropylsulfanyl)-6-nitro-1,3-benzothiazole
CID 71374982

Frequently Asked Questions

What is the IUPAC name of N,N-diethyl-4-[1-[(6-nitro-1,3-benzothiazol-2-yl)amino]ethyl]benzenesulfonamide?
The IUPAC name of N,N-diethyl-4-[1-[(6-nitro-1,3-benzothiazol-2-yl)amino]ethyl]benzenesulfonamide (CID 56575485) is N,N-diethyl-4-[1-[(6-nitro-1,3-benzothiazol-2-yl)amino]ethyl]benzenesulfonamide.
What is the SMILES notation for N,N-diethyl-4-[1-[(6-nitro-1,3-benzothiazol-2-yl)amino]ethyl]benzenesulfonamide?
The canonical SMILES for N,N-diethyl-4-[1-[(6-nitro-1,3-benzothiazol-2-yl)amino]ethyl]benzenesulfonamide is CCN(CC)S(=O)(=O)c1ccc(C(C)Nc2nc3ccc([N+](=O)[O-])cc3s2)cc1.
What is the InChIKey of N,N-diethyl-4-[1-[(6-nitro-1,3-benzothiazol-2-yl)amino]ethyl]benzenesulfonamide?
The InChIKey is KIBQNQQACRFAAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22N4O4S2/c1-4-22(5-2)29(26,27)16-9-6-14(7-10-16)13(3)20-19-21-17-11-8-15(23(24)25)12-18(17)28-19/h6-13H,4-5H2,1-3H3,(H,20,21).
What are the key properties of N,N-diethyl-4-[1-[(6-nitro-1,3-benzothiazol-2-yl)amino]ethyl]benzenesulfonamide?
N,N-diethyl-4-[1-[(6-nitro-1,3-benzothiazol-2-yl)amino]ethyl]benzenesulfonamide has a molecular weight of 434.54 g/mol, XLogP of 4.41, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-diethyl-4-[1-[(6-nitro-1,3-benzothiazol-2-yl)amino]ethyl]benzenesulfonamide is sourced from PubChem (CID 56575485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).