N-[5-bromo-2-(1-oxo-1,4-thiazinan-4-yl)-3-pyridinyl]benzenesulfonamide;N-(5-bromo-2-thiomorpholin-4-yl-3-pyridinyl)benzenesulfonamide

C30H32Br2N6O5S4 — CID 167558747

IUPACN-[5-bromo-2-(1-oxo-1,4-thiazinan-4-yl)-3-pyridinyl]benzenesulfonamide;N-(5-bromo-2-thiomorpholin-4-yl-3-pyridinyl)benzenesulfonamide
SMILESO=S(=O)(Nc1cc(Br)cnc1N1CCSCC1)c1ccccc1.O=S1CCN(c2ncc(Br)cc2NS(=O)(=O)c2ccccc2)CC1
InChIInChI=1S/C15H16BrN3O3S2.C15H16BrN3O2S2/c16-12-10-14(18-24(21,22)13-4-2-1-3-5-13)15(17-11-12)19-6-8-23(20)9-7-19;16-12-10-14(15(17-11-12)19-6-8-22-9-7-19)18-23(20,21)13-4-2-1-3-5-13/h1-5,10-11,18H,6-9H2;1-5,10-11,18H,6-9H2
InChIKeyDIYOXTOSEKZSFD-UHFFFAOYSA-N
MW844.70 g/mol
LogP5.41
Rot. Bonds8

About N-[5-bromo-2-(1-oxo-1,4-thiazinan-4-yl)-3-pyridinyl]benzenesulfonamide;N-(5-bromo-2-thiomorpholin-4-yl-3-pyridinyl)benzenesulfonamide

N-[5-bromo-2-(1-oxo-1,4-thiazinan-4-yl)-3-pyridinyl]benzenesulfonamide;N-(5-bromo-2-thiomorpholin-4-yl-3-pyridinyl)benzenesulfonamide (PubChem CID 167558747) has the molecular formula C30H32Br2N6O5S4 and a molecular weight of 844.70 g/mol. Its IUPAC name is N-[5-bromo-2-(1-oxo-1,4-thiazinan-4-yl)-3-pyridinyl]benzenesulfonamide;N-(5-bromo-2-thiomorpholin-4-yl-3-pyridinyl)benzenesulfonamide.

Molecular Properties

Compound NameN-[5-bromo-2-(1-oxo-1,4-thiazinan-4-yl)-3-pyridinyl]benzenesulfonamide;N-(5-bromo-2-thiomorpholin-4-yl-3-pyridinyl)benzenesulfonamide
PubChem CID167558747
Molecular FormulaC30H32Br2N6O5S4
Molecular Weight844.70 g/mol
Exact Mass841.97
IUPAC NameN-[5-bromo-2-(1-oxo-1,4-thiazinan-4-yl)-3-pyridinyl]benzenesulfonamide;N-(5-bromo-2-thiomorpholin-4-yl-3-pyridinyl)benzenesulfonamide
SMILESO=S(=O)(Nc1cc(Br)cnc1N1CCSCC1)c1ccccc1.O=S1CCN(c2ncc(Br)cc2NS(=O)(=O)c2ccccc2)CC1
InChIInChI=1S/C15H16BrN3O3S2.C15H16BrN3O2S2/c16-12-10-14(18-24(21,22)13-4-2-1-3-5-13)15(17-11-12)19-6-8-23(20)9-7-19;16-12-10-14(15(17-11-12)19-6-8-22-9-7-19)18-23(20,21)13-4-2-1-3-5-13/h1-5,10-11,18H,6-9H2;1-5,10-11,18H,6-9H2
InChIKeyDIYOXTOSEKZSFD-UHFFFAOYSA-N
XLogP5.41
TPSA141.67 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500844.70
LogP ≤ 55.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of N-[5-bromo-2-(1-oxo-1,4-thiazinan-4-yl)-3-pyridinyl]benzenesulfonamide;N-(5-bromo-2-thiomorpholin-4-yl-3-pyridinyl)benzenesulfonamide?
The IUPAC name of N-[5-bromo-2-(1-oxo-1,4-thiazinan-4-yl)-3-pyridinyl]benzenesulfonamide;N-(5-bromo-2-thiomorpholin-4-yl-3-pyridinyl)benzenesulfonamide (CID 167558747) is N-[5-bromo-2-(1-oxo-1,4-thiazinan-4-yl)-3-pyridinyl]benzenesulfonamide;N-(5-bromo-2-thiomorpholin-4-yl-3-pyridinyl)benzenesulfonamide.
What is the SMILES notation for N-[5-bromo-2-(1-oxo-1,4-thiazinan-4-yl)-3-pyridinyl]benzenesulfonamide;N-(5-bromo-2-thiomorpholin-4-yl-3-pyridinyl)benzenesulfonamide?
The canonical SMILES for N-[5-bromo-2-(1-oxo-1,4-thiazinan-4-yl)-3-pyridinyl]benzenesulfonamide;N-(5-bromo-2-thiomorpholin-4-yl-3-pyridinyl)benzenesulfonamide is O=S(=O)(Nc1cc(Br)cnc1N1CCSCC1)c1ccccc1.O=S1CCN(c2ncc(Br)cc2NS(=O)(=O)c2ccccc2)CC1.
What is the InChIKey of N-[5-bromo-2-(1-oxo-1,4-thiazinan-4-yl)-3-pyridinyl]benzenesulfonamide;N-(5-bromo-2-thiomorpholin-4-yl-3-pyridinyl)benzenesulfonamide?
The InChIKey is DIYOXTOSEKZSFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16BrN3O3S2.C15H16BrN3O2S2/c16-12-10-14(18-24(21,22)13-4-2-1-3-5-13)15(17-11-12)19-6-8-23(20)9-7-19;16-12-10-14(15(17-11-12)19-6-8-22-9-7-19)18-23(20,21)13-4-2-1-3-5-13/h1-5,10-11,18H,6-9H2;1-5,10-11,18H,6-9H2.
What are the key properties of N-[5-bromo-2-(1-oxo-1,4-thiazinan-4-yl)-3-pyridinyl]benzenesulfonamide;N-(5-bromo-2-thiomorpholin-4-yl-3-pyridinyl)benzenesulfonamide?
N-[5-bromo-2-(1-oxo-1,4-thiazinan-4-yl)-3-pyridinyl]benzenesulfonamide;N-(5-bromo-2-thiomorpholin-4-yl-3-pyridinyl)benzenesulfonamide has a molecular weight of 844.70 g/mol, XLogP of 5.41, 8 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-bromo-2-(1-oxo-1,4-thiazinan-4-yl)-3-pyridinyl]benzenesulfonamide;N-(5-bromo-2-thiomorpholin-4-yl-3-pyridinyl)benzenesulfonamide is sourced from PubChem (CID 167558747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).