N-[2-chloro-5-[4-(2-morpholin-4-ylpyrimidin-5-yl)cinnolin-6-yl]-3-pyridinyl]benzenesulfonamide

C27H22ClN7O3S — CID 163196401

IUPACN-[2-chloro-5-[4-(2-morpholin-4-ylpyrimidin-5-yl)cinnolin-6-yl]-3-pyridinyl]benzenesulfonamide
SMILESO=S(=O)(Nc1cc(-c2ccc3nncc(-c4cnc(N5CCOCC5)nc4)c3c2)cnc1Cl)c1ccccc1
InChIInChI=1S/C27H22ClN7O3S/c28-26-25(34-39(36,37)21-4-2-1-3-5-21)13-19(14-29-26)18-6-7-24-22(12-18)23(17-32-33-24)20-15-30-27(31-16-20)35-8-10-38-11-9-35/h1-7,12-17,34H,8-11H2
InChIKeyJDQJRYKTFFQLMZ-UHFFFAOYSA-N
MW560.04 g/mol
LogP4.44
Rot. Bonds6

About N-[2-chloro-5-[4-(2-morpholin-4-ylpyrimidin-5-yl)cinnolin-6-yl]-3-pyridinyl]benzenesulfonamide

N-[2-chloro-5-[4-(2-morpholin-4-ylpyrimidin-5-yl)cinnolin-6-yl]-3-pyridinyl]benzenesulfonamide (PubChem CID 163196401) has the molecular formula C27H22ClN7O3S and a molecular weight of 560.04 g/mol. Its IUPAC name is N-[2-chloro-5-[4-(2-morpholin-4-ylpyrimidin-5-yl)cinnolin-6-yl]-3-pyridinyl]benzenesulfonamide.

Molecular Properties

Compound NameN-[2-chloro-5-[4-(2-morpholin-4-ylpyrimidin-5-yl)cinnolin-6-yl]-3-pyridinyl]benzenesulfonamide
PubChem CID163196401
Molecular FormulaC27H22ClN7O3S
Molecular Weight560.04 g/mol
Exact Mass559.12
IUPAC NameN-[2-chloro-5-[4-(2-morpholin-4-ylpyrimidin-5-yl)cinnolin-6-yl]-3-pyridinyl]benzenesulfonamide
SMILESO=S(=O)(Nc1cc(-c2ccc3nncc(-c4cnc(N5CCOCC5)nc4)c3c2)cnc1Cl)c1ccccc1
InChIInChI=1S/C27H22ClN7O3S/c28-26-25(34-39(36,37)21-4-2-1-3-5-21)13-19(14-29-26)18-6-7-24-22(12-18)23(17-32-33-24)20-15-30-27(31-16-20)35-8-10-38-11-9-35/h1-7,12-17,34H,8-11H2
InChIKeyJDQJRYKTFFQLMZ-UHFFFAOYSA-N
XLogP4.44
TPSA123.09 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500560.04
LogP ≤ 54.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[2-chloro-5-[4-(2-morpholin-4-ylpyrimidin-5-yl)cinnolin-6-yl]-3-pyridinyl]benzenesulfonamide?
The IUPAC name of N-[2-chloro-5-[4-(2-morpholin-4-ylpyrimidin-5-yl)cinnolin-6-yl]-3-pyridinyl]benzenesulfonamide (CID 163196401) is N-[2-chloro-5-[4-(2-morpholin-4-ylpyrimidin-5-yl)cinnolin-6-yl]-3-pyridinyl]benzenesulfonamide.
What is the SMILES notation for N-[2-chloro-5-[4-(2-morpholin-4-ylpyrimidin-5-yl)cinnolin-6-yl]-3-pyridinyl]benzenesulfonamide?
The canonical SMILES for N-[2-chloro-5-[4-(2-morpholin-4-ylpyrimidin-5-yl)cinnolin-6-yl]-3-pyridinyl]benzenesulfonamide is O=S(=O)(Nc1cc(-c2ccc3nncc(-c4cnc(N5CCOCC5)nc4)c3c2)cnc1Cl)c1ccccc1.
What is the InChIKey of N-[2-chloro-5-[4-(2-morpholin-4-ylpyrimidin-5-yl)cinnolin-6-yl]-3-pyridinyl]benzenesulfonamide?
The InChIKey is JDQJRYKTFFQLMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H22ClN7O3S/c28-26-25(34-39(36,37)21-4-2-1-3-5-21)13-19(14-29-26)18-6-7-24-22(12-18)23(17-32-33-24)20-15-30-27(31-16-20)35-8-10-38-11-9-35/h1-7,12-17,34H,8-11H2.
What are the key properties of N-[2-chloro-5-[4-(2-morpholin-4-ylpyrimidin-5-yl)cinnolin-6-yl]-3-pyridinyl]benzenesulfonamide?
N-[2-chloro-5-[4-(2-morpholin-4-ylpyrimidin-5-yl)cinnolin-6-yl]-3-pyridinyl]benzenesulfonamide has a molecular weight of 560.04 g/mol, XLogP of 4.44, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-chloro-5-[4-(2-morpholin-4-ylpyrimidin-5-yl)cinnolin-6-yl]-3-pyridinyl]benzenesulfonamide is sourced from PubChem (CID 163196401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).