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

C29H24ClN5O3S — CID 164615071

IUPACN-[2-chloro-5-[4-(4-morpholin-4-ylphenyl)cinnolin-6-yl]-3-pyridinyl]benzenesulfonamide
SMILESO=S(=O)(Nc1cc(-c2ccc3nncc(-c4ccc(N5CCOCC5)cc4)c3c2)cnc1Cl)c1ccccc1
InChIInChI=1S/C29H24ClN5O3S/c30-29-28(34-39(36,37)24-4-2-1-3-5-24)17-22(18-31-29)21-8-11-27-25(16-21)26(19-32-33-27)20-6-9-23(10-7-20)35-12-14-38-15-13-35/h1-11,16-19,34H,12-15H2
InChIKeyASXTXORHWGOEKM-UHFFFAOYSA-N
MW558.06 g/mol
LogP5.65
Rot. Bonds6

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

N-[2-chloro-5-[4-(4-morpholin-4-ylphenyl)cinnolin-6-yl]-3-pyridinyl]benzenesulfonamide (PubChem CID 164615071) has the molecular formula C29H24ClN5O3S and a molecular weight of 558.06 g/mol. Its IUPAC name is N-[2-chloro-5-[4-(4-morpholin-4-ylphenyl)cinnolin-6-yl]-3-pyridinyl]benzenesulfonamide.

Molecular Properties

Compound NameN-[2-chloro-5-[4-(4-morpholin-4-ylphenyl)cinnolin-6-yl]-3-pyridinyl]benzenesulfonamide
PubChem CID164615071
Molecular FormulaC29H24ClN5O3S
Molecular Weight558.06 g/mol
Exact Mass557.13
IUPAC NameN-[2-chloro-5-[4-(4-morpholin-4-ylphenyl)cinnolin-6-yl]-3-pyridinyl]benzenesulfonamide
SMILESO=S(=O)(Nc1cc(-c2ccc3nncc(-c4ccc(N5CCOCC5)cc4)c3c2)cnc1Cl)c1ccccc1
InChIInChI=1S/C29H24ClN5O3S/c30-29-28(34-39(36,37)24-4-2-1-3-5-24)17-22(18-31-29)21-8-11-27-25(16-21)26(19-32-33-27)20-6-9-23(10-7-20)35-12-14-38-15-13-35/h1-11,16-19,34H,12-15H2
InChIKeyASXTXORHWGOEKM-UHFFFAOYSA-N
XLogP5.65
TPSA97.31 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500558.06
LogP ≤ 55.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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-(4-morpholin-4-ylphenyl)cinnolin-6-yl]-3-pyridinyl]benzenesulfonamide?
The IUPAC name of N-[2-chloro-5-[4-(4-morpholin-4-ylphenyl)cinnolin-6-yl]-3-pyridinyl]benzenesulfonamide (CID 164615071) is N-[2-chloro-5-[4-(4-morpholin-4-ylphenyl)cinnolin-6-yl]-3-pyridinyl]benzenesulfonamide.
What is the SMILES notation for N-[2-chloro-5-[4-(4-morpholin-4-ylphenyl)cinnolin-6-yl]-3-pyridinyl]benzenesulfonamide?
The canonical SMILES for N-[2-chloro-5-[4-(4-morpholin-4-ylphenyl)cinnolin-6-yl]-3-pyridinyl]benzenesulfonamide is O=S(=O)(Nc1cc(-c2ccc3nncc(-c4ccc(N5CCOCC5)cc4)c3c2)cnc1Cl)c1ccccc1.
What is the InChIKey of N-[2-chloro-5-[4-(4-morpholin-4-ylphenyl)cinnolin-6-yl]-3-pyridinyl]benzenesulfonamide?
The InChIKey is ASXTXORHWGOEKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H24ClN5O3S/c30-29-28(34-39(36,37)24-4-2-1-3-5-24)17-22(18-31-29)21-8-11-27-25(16-21)26(19-32-33-27)20-6-9-23(10-7-20)35-12-14-38-15-13-35/h1-11,16-19,34H,12-15H2.
What are the key properties of N-[2-chloro-5-[4-(4-morpholin-4-ylphenyl)cinnolin-6-yl]-3-pyridinyl]benzenesulfonamide?
N-[2-chloro-5-[4-(4-morpholin-4-ylphenyl)cinnolin-6-yl]-3-pyridinyl]benzenesulfonamide has a molecular weight of 558.06 g/mol, XLogP of 5.65, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-chloro-5-[4-(4-morpholin-4-ylphenyl)cinnolin-6-yl]-3-pyridinyl]benzenesulfonamide is sourced from PubChem (CID 164615071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).