N-[3-[6-(azepan-1-yl)pyridazin-3-yl]phenyl]-4-phenylbenzenesulfonamide

C28H28N4O2S — CID 29043555

IUPACN-[3-[6-(azepan-1-yl)pyridazin-3-yl]phenyl]-4-phenylbenzenesulfonamide
SMILESO=S(=O)(Nc1cccc(-c2ccc(N3CCCCCC3)nn2)c1)c1ccc(-c2ccccc2)cc1
InChIInChI=1S/C28H28N4O2S/c33-35(34,26-15-13-23(14-16-26)22-9-4-3-5-10-22)31-25-12-8-11-24(21-25)27-17-18-28(30-29-27)32-19-6-1-2-7-20-32/h3-5,8-18,21,31H,1-2,6-7,19-20H2
InChIKeyZRWPUYWTTGOTPC-UHFFFAOYSA-N
MW484.63 g/mol
LogP5.99
Rot. Bonds6

About N-[3-[6-(azepan-1-yl)pyridazin-3-yl]phenyl]-4-phenylbenzenesulfonamide

N-[3-[6-(azepan-1-yl)pyridazin-3-yl]phenyl]-4-phenylbenzenesulfonamide (PubChem CID 29043555) has the molecular formula C28H28N4O2S and a molecular weight of 484.63 g/mol. Its IUPAC name is N-[3-[6-(azepan-1-yl)pyridazin-3-yl]phenyl]-4-phenylbenzenesulfonamide.

Molecular Properties

Compound NameN-[3-[6-(azepan-1-yl)pyridazin-3-yl]phenyl]-4-phenylbenzenesulfonamide
PubChem CID29043555
Molecular FormulaC28H28N4O2S
Molecular Weight484.63 g/mol
Exact Mass484.19
IUPAC NameN-[3-[6-(azepan-1-yl)pyridazin-3-yl]phenyl]-4-phenylbenzenesulfonamide
SMILESO=S(=O)(Nc1cccc(-c2ccc(N3CCCCCC3)nn2)c1)c1ccc(-c2ccccc2)cc1
InChIInChI=1S/C28H28N4O2S/c33-35(34,26-15-13-23(14-16-26)22-9-4-3-5-10-22)31-25-12-8-11-24(21-25)27-17-18-28(30-29-27)32-19-6-1-2-7-20-32/h3-5,8-18,21,31H,1-2,6-7,19-20H2
InChIKeyZRWPUYWTTGOTPC-UHFFFAOYSA-N
XLogP5.99
TPSA75.19 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500484.63
LogP ≤ 55.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[4-[[3-(6-piperidin-1-ylpyridazin-3-yl)phenyl]sulfamoyl]phenyl]acetamide
CID 41006099
3-methoxy-N-[3-(6-piperidin-1-ylpyridazin-3-yl)phenyl]benzenesulfonamide
CID 57378375
8-oxo-N-[3-(6-piperidin-1-ylpyridazin-3-yl)phenyl]-6,7-dihydro-5H-naphthalene-2-sulfonamide
CID 30595881
3-fluoro-N-[3-(6-piperidin-1-ylpyridazin-3-yl)phenyl]-4-(trifluoromethyl)benzenesulfonamide
CID 30595877
N-[3-(6-piperidin-1-ylpyridazin-3-yl)phenyl]thiophene-2-sulfonamide
CID 7520734
2,5-dichloro-N-[3-(6-piperidin-1-ylpyridazin-3-yl)phenyl]benzenesulfonamide
CID 41006096
N-[3-[6-(azepan-1-yl)pyridazin-3-yl]phenyl]-2-ethoxybenzenesulfonamide
CID 41006161
1-[3-[6-(azepan-1-yl)pyridazin-3-yl]phenyl]-3-phenylurea
CID 43991408
4-methoxy-2,5-dimethyl-N-[3-(6-piperidin-1-ylpyridazin-3-yl)phenyl]benzenesulfonamide
CID 22576017
2-chloro-N-[3-(6-piperidin-1-ylpyridazin-3-yl)phenyl]-5-(trifluoromethyl)benzenesulfonamide
CID 22576015
3-chloro-N-[4-(6-pyrrolidin-1-ylpyridazin-3-yl)phenyl]benzenesulfonamide
CID 22576153
N-[3-(6-ethylsulfonylpyridazin-3-yl)phenyl]-4-phenylbenzenesulfonamide
CID 41159266

Frequently Asked Questions

What is the IUPAC name of N-[3-[6-(azepan-1-yl)pyridazin-3-yl]phenyl]-4-phenylbenzenesulfonamide?
The IUPAC name of N-[3-[6-(azepan-1-yl)pyridazin-3-yl]phenyl]-4-phenylbenzenesulfonamide (CID 29043555) is N-[3-[6-(azepan-1-yl)pyridazin-3-yl]phenyl]-4-phenylbenzenesulfonamide.
What is the SMILES notation for N-[3-[6-(azepan-1-yl)pyridazin-3-yl]phenyl]-4-phenylbenzenesulfonamide?
The canonical SMILES for N-[3-[6-(azepan-1-yl)pyridazin-3-yl]phenyl]-4-phenylbenzenesulfonamide is O=S(=O)(Nc1cccc(-c2ccc(N3CCCCCC3)nn2)c1)c1ccc(-c2ccccc2)cc1.
What is the InChIKey of N-[3-[6-(azepan-1-yl)pyridazin-3-yl]phenyl]-4-phenylbenzenesulfonamide?
The InChIKey is ZRWPUYWTTGOTPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28N4O2S/c33-35(34,26-15-13-23(14-16-26)22-9-4-3-5-10-22)31-25-12-8-11-24(21-25)27-17-18-28(30-29-27)32-19-6-1-2-7-20-32/h3-5,8-18,21,31H,1-2,6-7,19-20H2.
What are the key properties of N-[3-[6-(azepan-1-yl)pyridazin-3-yl]phenyl]-4-phenylbenzenesulfonamide?
N-[3-[6-(azepan-1-yl)pyridazin-3-yl]phenyl]-4-phenylbenzenesulfonamide has a molecular weight of 484.63 g/mol, XLogP of 5.99, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[6-(azepan-1-yl)pyridazin-3-yl]phenyl]-4-phenylbenzenesulfonamide is sourced from PubChem (CID 29043555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).