N-[4-[[6-[5-(benzenesulfonamido)-6-chloro-3-pyridinyl]cinnolin-4-yl]amino]phenyl]acetamide

C27H21ClN6O3S — CID 156767680

IUPACN-[4-[[6-[5-(benzenesulfonamido)-6-chloro-3-pyridinyl]cinnolin-4-yl]amino]phenyl]acetamide
SMILESCC(=O)Nc1ccc(Nc2cnnc3ccc(-c4cnc(Cl)c(NS(=O)(=O)c5ccccc5)c4)cc23)cc1
InChIInChI=1S/C27H21ClN6O3S/c1-17(35)31-20-8-10-21(11-9-20)32-26-16-30-33-24-12-7-18(13-23(24)26)19-14-25(27(28)29-15-19)34-38(36,37)22-5-3-2-4-6-22/h2-16,34H,1H3,(H,31,35)(H,32,33)
InChIKeyNNSDRVJQCWFCOP-UHFFFAOYSA-N
MW545.02 g/mol
LogP5.85
Rot. Bonds7

About N-[4-[[6-[5-(benzenesulfonamido)-6-chloro-3-pyridinyl]cinnolin-4-yl]amino]phenyl]acetamide

N-[4-[[6-[5-(benzenesulfonamido)-6-chloro-3-pyridinyl]cinnolin-4-yl]amino]phenyl]acetamide (PubChem CID 156767680) has the molecular formula C27H21ClN6O3S and a molecular weight of 545.02 g/mol. Its IUPAC name is N-[4-[[6-[5-(benzenesulfonamido)-6-chloro-3-pyridinyl]cinnolin-4-yl]amino]phenyl]acetamide.

Molecular Properties

Compound NameN-[4-[[6-[5-(benzenesulfonamido)-6-chloro-3-pyridinyl]cinnolin-4-yl]amino]phenyl]acetamide
PubChem CID156767680
Molecular FormulaC27H21ClN6O3S
Molecular Weight545.02 g/mol
Exact Mass544.11
IUPAC NameN-[4-[[6-[5-(benzenesulfonamido)-6-chloro-3-pyridinyl]cinnolin-4-yl]amino]phenyl]acetamide
SMILESCC(=O)Nc1ccc(Nc2cnnc3ccc(-c4cnc(Cl)c(NS(=O)(=O)c5ccccc5)c4)cc23)cc1
InChIInChI=1S/C27H21ClN6O3S/c1-17(35)31-20-8-10-21(11-9-20)32-26-16-30-33-24-12-7-18(13-23(24)26)19-14-25(27(28)29-15-19)34-38(36,37)22-5-3-2-4-6-22/h2-16,34H,1H3,(H,31,35)(H,32,33)
InChIKeyNNSDRVJQCWFCOP-UHFFFAOYSA-N
XLogP5.85
TPSA125.97 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500545.02
LogP ≤ 55.85
H-Bond Donors ≤ 53
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-[4-[[6-[5-(benzenesulfonamido)-6-chloro-3-pyridinyl]cinnolin-4-yl]amino]phenyl]acetamide?
The IUPAC name of N-[4-[[6-[5-(benzenesulfonamido)-6-chloro-3-pyridinyl]cinnolin-4-yl]amino]phenyl]acetamide (CID 156767680) is N-[4-[[6-[5-(benzenesulfonamido)-6-chloro-3-pyridinyl]cinnolin-4-yl]amino]phenyl]acetamide.
What is the SMILES notation for N-[4-[[6-[5-(benzenesulfonamido)-6-chloro-3-pyridinyl]cinnolin-4-yl]amino]phenyl]acetamide?
The canonical SMILES for N-[4-[[6-[5-(benzenesulfonamido)-6-chloro-3-pyridinyl]cinnolin-4-yl]amino]phenyl]acetamide is CC(=O)Nc1ccc(Nc2cnnc3ccc(-c4cnc(Cl)c(NS(=O)(=O)c5ccccc5)c4)cc23)cc1.
What is the InChIKey of N-[4-[[6-[5-(benzenesulfonamido)-6-chloro-3-pyridinyl]cinnolin-4-yl]amino]phenyl]acetamide?
The InChIKey is NNSDRVJQCWFCOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H21ClN6O3S/c1-17(35)31-20-8-10-21(11-9-20)32-26-16-30-33-24-12-7-18(13-23(24)26)19-14-25(27(28)29-15-19)34-38(36,37)22-5-3-2-4-6-22/h2-16,34H,1H3,(H,31,35)(H,32,33).
What are the key properties of N-[4-[[6-[5-(benzenesulfonamido)-6-chloro-3-pyridinyl]cinnolin-4-yl]amino]phenyl]acetamide?
N-[4-[[6-[5-(benzenesulfonamido)-6-chloro-3-pyridinyl]cinnolin-4-yl]amino]phenyl]acetamide has a molecular weight of 545.02 g/mol, XLogP of 5.85, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[[6-[5-(benzenesulfonamido)-6-chloro-3-pyridinyl]cinnolin-4-yl]amino]phenyl]acetamide is sourced from PubChem (CID 156767680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).