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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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).