N-[2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]ethyl]-4-morpholin-4-ylsulfonylbenzamide

C20H22N4O6S2 — CID 135483375

IUPACN-[2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]ethyl]-4-morpholin-4-ylsulfonylbenzamide
SMILESO=C(NCC/N=C1\NS(=O)(=O)c2ccccc21)c1ccc(S(=O)(=O)N2CCOCC2)cc1
InChIInChI=1S/C20H22N4O6S2/c25-20(15-5-7-16(8-6-15)32(28,29)24-11-13-30-14-12-24)22-10-9-21-19-17-3-1-2-4-18(17)31(26,27)23-19/h1-8H,9-14H2,(H,21,23)(H,22,25)
InChIKeyRZIPHGKOOYQOBY-UHFFFAOYSA-N
MW478.55 g/mol
LogP0.18
Rot. Bonds6

About N-[2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]ethyl]-4-morpholin-4-ylsulfonylbenzamide

N-[2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]ethyl]-4-morpholin-4-ylsulfonylbenzamide (PubChem CID 135483375) has the molecular formula C20H22N4O6S2 and a molecular weight of 478.55 g/mol. Its IUPAC name is N-[2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]ethyl]-4-morpholin-4-ylsulfonylbenzamide.

Molecular Properties

Compound NameN-[2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]ethyl]-4-morpholin-4-ylsulfonylbenzamide
PubChem CID135483375
Molecular FormulaC20H22N4O6S2
Molecular Weight478.55 g/mol
Exact Mass478.10
IUPAC NameN-[2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]ethyl]-4-morpholin-4-ylsulfonylbenzamide
SMILESO=C(NCC/N=C1\NS(=O)(=O)c2ccccc21)c1ccc(S(=O)(=O)N2CCOCC2)cc1
InChIInChI=1S/C20H22N4O6S2/c25-20(15-5-7-16(8-6-15)32(28,29)24-11-13-30-14-12-24)22-10-9-21-19-17-3-1-2-4-18(17)31(26,27)23-19/h1-8H,9-14H2,(H,21,23)(H,22,25)
InChIKeyRZIPHGKOOYQOBY-UHFFFAOYSA-N
XLogP0.18
TPSA134.24 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.55
LogP ≤ 50.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]ethyl]-4-morpholin-4-ylsulfonylbenzamide?
The IUPAC name of N-[2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]ethyl]-4-morpholin-4-ylsulfonylbenzamide (CID 135483375) is N-[2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]ethyl]-4-morpholin-4-ylsulfonylbenzamide.
What is the SMILES notation for N-[2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]ethyl]-4-morpholin-4-ylsulfonylbenzamide?
The canonical SMILES for N-[2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]ethyl]-4-morpholin-4-ylsulfonylbenzamide is O=C(NCC/N=C1\NS(=O)(=O)c2ccccc21)c1ccc(S(=O)(=O)N2CCOCC2)cc1.
What is the InChIKey of N-[2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]ethyl]-4-morpholin-4-ylsulfonylbenzamide?
The InChIKey is RZIPHGKOOYQOBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N4O6S2/c25-20(15-5-7-16(8-6-15)32(28,29)24-11-13-30-14-12-24)22-10-9-21-19-17-3-1-2-4-18(17)31(26,27)23-19/h1-8H,9-14H2,(H,21,23)(H,22,25).
What are the key properties of N-[2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]ethyl]-4-morpholin-4-ylsulfonylbenzamide?
N-[2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]ethyl]-4-morpholin-4-ylsulfonylbenzamide has a molecular weight of 478.55 g/mol, XLogP of 0.18, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]ethyl]-4-morpholin-4-ylsulfonylbenzamide is sourced from PubChem (CID 135483375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).