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

C27H22ClN5O3S — CID 156767714

IUPACN-[2-chloro-5-[4-[(4-methoxyphenyl)methylamino]cinnolin-6-yl]-3-pyridinyl]benzenesulfonamide
SMILESCOc1ccc(CNc2cnnc3ccc(-c4cnc(Cl)c(NS(=O)(=O)c5ccccc5)c4)cc23)cc1
InChIInChI=1S/C27H22ClN5O3S/c1-36-21-10-7-18(8-11-21)15-29-26-17-31-32-24-12-9-19(13-23(24)26)20-14-25(27(28)30-16-20)33-37(34,35)22-5-3-2-4-6-22/h2-14,16-17,33H,15H2,1H3,(H,29,32)
InChIKeyRZMIHGUZGYALDA-UHFFFAOYSA-N
MW532.03 g/mol
LogP5.77
Rot. Bonds8

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

N-[2-chloro-5-[4-[(4-methoxyphenyl)methylamino]cinnolin-6-yl]-3-pyridinyl]benzenesulfonamide (PubChem CID 156767714) has the molecular formula C27H22ClN5O3S and a molecular weight of 532.03 g/mol. Its IUPAC name is N-[2-chloro-5-[4-[(4-methoxyphenyl)methylamino]cinnolin-6-yl]-3-pyridinyl]benzenesulfonamide.

Molecular Properties

Compound NameN-[2-chloro-5-[4-[(4-methoxyphenyl)methylamino]cinnolin-6-yl]-3-pyridinyl]benzenesulfonamide
PubChem CID156767714
Molecular FormulaC27H22ClN5O3S
Molecular Weight532.03 g/mol
Exact Mass531.11
IUPAC NameN-[2-chloro-5-[4-[(4-methoxyphenyl)methylamino]cinnolin-6-yl]-3-pyridinyl]benzenesulfonamide
SMILESCOc1ccc(CNc2cnnc3ccc(-c4cnc(Cl)c(NS(=O)(=O)c5ccccc5)c4)cc23)cc1
InChIInChI=1S/C27H22ClN5O3S/c1-36-21-10-7-18(8-11-21)15-29-26-17-31-32-24-12-9-19(13-23(24)26)20-14-25(27(28)30-16-20)33-37(34,35)22-5-3-2-4-6-22/h2-14,16-17,33H,15H2,1H3,(H,29,32)
InChIKeyRZMIHGUZGYALDA-UHFFFAOYSA-N
XLogP5.77
TPSA106.10 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500532.03
LogP ≤ 55.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze N-[2-chloro-5-[4-[(4-methoxyphenyl)methylamino]cinnolin-6-yl]-3-pyridinyl]benzenesulfonamide with MolForge

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Related Compounds

Omipalisib
CID 25167777
2,4-difluoro-N-[2-methoxy-5-(4-pyridin-4-ylcinnolin-6-yl)-3-pyridinyl]benzenesulfonamide
CID 122178112
N-[2-chloro-5-(4-ethoxycinnolin-6-yl)-3-pyridinyl]benzenesulfonamide
CID 164614311
2,4-difluoro-N-[2-methoxy-5-[4-[4-(pyrazol-1-ylmethyl)phenyl]quinolin-6-yl]-3-pyridinyl]benzenesulfonamide
CID 74538916
N-[5-(4-chloroquinolin-6-yl)-2-methoxy-3-pyridinyl]-2,4-difluorobenzenesulfonamide
CID 74539744
N-[5-(4-anilinocinnolin-6-yl)-2-methoxy-3-pyridinyl]benzenesulfonamide
CID 156767707
N-[4-[[6-[5-(benzenesulfonamido)-6-methoxy-3-pyridinyl]cinnolin-4-yl]amino]phenyl]acetamide
CID 156767709
N-[2-methoxy-5-(4-morpholin-4-ylcinnolin-6-yl)-3-pyridinyl]benzenesulfonamide
CID 156767717
US20240018122, Example 67
CID 168072196
N-[3-[4-[3-[(7-chloroquinolin-4-yl)amino]propyl]piperazin-1-yl]propyl]-4-methoxybenzenesulfonamide
CID 44415058
N-[2-[2-[(7-chloroquinolin-4-yl)amino]ethyl-ethylamino]ethyl]-6-phenoxypyridine-3-sulfonamide
CID 44544675
2,4-difluoro-N-[2-methoxy-5-[4-methoxy-3-[(4-methoxyphenyl)methylamino]quinolin-6-yl]-3-pyridinyl]benzenesulfonamide
CID 137634230

Frequently Asked Questions

What is the IUPAC name of N-[2-chloro-5-[4-[(4-methoxyphenyl)methylamino]cinnolin-6-yl]-3-pyridinyl]benzenesulfonamide?
The IUPAC name of N-[2-chloro-5-[4-[(4-methoxyphenyl)methylamino]cinnolin-6-yl]-3-pyridinyl]benzenesulfonamide (CID 156767714) is N-[2-chloro-5-[4-[(4-methoxyphenyl)methylamino]cinnolin-6-yl]-3-pyridinyl]benzenesulfonamide.
What is the SMILES notation for N-[2-chloro-5-[4-[(4-methoxyphenyl)methylamino]cinnolin-6-yl]-3-pyridinyl]benzenesulfonamide?
The canonical SMILES for N-[2-chloro-5-[4-[(4-methoxyphenyl)methylamino]cinnolin-6-yl]-3-pyridinyl]benzenesulfonamide is COc1ccc(CNc2cnnc3ccc(-c4cnc(Cl)c(NS(=O)(=O)c5ccccc5)c4)cc23)cc1.
What is the InChIKey of N-[2-chloro-5-[4-[(4-methoxyphenyl)methylamino]cinnolin-6-yl]-3-pyridinyl]benzenesulfonamide?
The InChIKey is RZMIHGUZGYALDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H22ClN5O3S/c1-36-21-10-7-18(8-11-21)15-29-26-17-31-32-24-12-9-19(13-23(24)26)20-14-25(27(28)30-16-20)33-37(34,35)22-5-3-2-4-6-22/h2-14,16-17,33H,15H2,1H3,(H,29,32).
What are the key properties of N-[2-chloro-5-[4-[(4-methoxyphenyl)methylamino]cinnolin-6-yl]-3-pyridinyl]benzenesulfonamide?
N-[2-chloro-5-[4-[(4-methoxyphenyl)methylamino]cinnolin-6-yl]-3-pyridinyl]benzenesulfonamide has a molecular weight of 532.03 g/mol, XLogP of 5.77, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-chloro-5-[4-[(4-methoxyphenyl)methylamino]cinnolin-6-yl]-3-pyridinyl]benzenesulfonamide is sourced from PubChem (CID 156767714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).