N-[3-(1-methyl-6-oxopyridazin-3-yl)phenyl]-4-pyrrolidin-1-ylsulfonylbenzamide

C22H22N4O4S — CID 18588470

IUPACN-[3-(1-methyl-6-oxopyridazin-3-yl)phenyl]-4-pyrrolidin-1-ylsulfonylbenzamide
SMILESCn1nc(-c2cccc(NC(=O)c3ccc(S(=O)(=O)N4CCCC4)cc3)c2)ccc1=O
InChIInChI=1S/C22H22N4O4S/c1-25-21(27)12-11-20(24-25)17-5-4-6-18(15-17)23-22(28)16-7-9-19(10-8-16)31(29,30)26-13-2-3-14-26/h4-12,15H,2-3,13-14H2,1H3,(H,23,28)
InChIKeyJTKVFKKECZCSTF-UHFFFAOYSA-N
MW438.51 g/mol
LogP2.48
Rot. Bonds5

About N-[3-(1-methyl-6-oxopyridazin-3-yl)phenyl]-4-pyrrolidin-1-ylsulfonylbenzamide

N-[3-(1-methyl-6-oxopyridazin-3-yl)phenyl]-4-pyrrolidin-1-ylsulfonylbenzamide (PubChem CID 18588470) has the molecular formula C22H22N4O4S and a molecular weight of 438.51 g/mol. Its IUPAC name is N-[3-(1-methyl-6-oxopyridazin-3-yl)phenyl]-4-pyrrolidin-1-ylsulfonylbenzamide.

Molecular Properties

Compound NameN-[3-(1-methyl-6-oxopyridazin-3-yl)phenyl]-4-pyrrolidin-1-ylsulfonylbenzamide
PubChem CID18588470
Molecular FormulaC22H22N4O4S
Molecular Weight438.51 g/mol
Exact Mass438.14
IUPAC NameN-[3-(1-methyl-6-oxopyridazin-3-yl)phenyl]-4-pyrrolidin-1-ylsulfonylbenzamide
SMILESCn1nc(-c2cccc(NC(=O)c3ccc(S(=O)(=O)N4CCCC4)cc3)c2)ccc1=O
InChIInChI=1S/C22H22N4O4S/c1-25-21(27)12-11-20(24-25)17-5-4-6-18(15-17)23-22(28)16-7-9-19(10-8-16)31(29,30)26-13-2-3-14-26/h4-12,15H,2-3,13-14H2,1H3,(H,23,28)
InChIKeyJTKVFKKECZCSTF-UHFFFAOYSA-N
XLogP2.48
TPSA101.37 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.51
LogP ≤ 52.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

4-(azepan-1-ylsulfonyl)-N-(3-methylphenyl)benzamide
CID 71904572
4-(azepan-1-ylsulfonyl)-N-[3-(1,3-benzothiazol-2-yl)phenyl]benzamide
CID 5008940
4-(azepan-1-ylsulfonyl)-N-(3-hydroxyphenyl)benzamide
CID 992235
N-(3-aminophenyl)-4-pyrrolidin-1-ylsulfonylbenzamide
CID 28867144
3-[(4-piperidin-1-ylsulfonylbenzoyl)amino]benzoic acid
CID 1332672
4-(azepan-1-ylsulfonyl)-N-(3-fluorophenyl)benzamide
CID 2665307
4-(azepan-1-ylsulfonyl)-N-(3-chlorophenyl)benzamide
CID 2665161
N-(3-methoxyphenyl)-4-(4-pyrrolidin-1-ylsulfonylphenyl)benzamide
CID 46385815
4-pyrrolidin-1-ylsulfonyl-N-(4-pyrrolidin-1-ylsulfonylphenyl)benzamide
CID 26252425
N-(3-cyanophenyl)-4-pyrrolidin-1-ylsulfonylbenzamide
CID 2710397
1-N,4-N-bis[4-(azepan-1-ylsulfonyl)phenyl]benzene-1,4-dicarboxamide
CID 5167539
N-[3-(azepan-1-ylsulfonyl)phenyl]-4-tert-butylbenzamide
CID 7929786

Frequently Asked Questions

What is the IUPAC name of N-[3-(1-methyl-6-oxopyridazin-3-yl)phenyl]-4-pyrrolidin-1-ylsulfonylbenzamide?
The IUPAC name of N-[3-(1-methyl-6-oxopyridazin-3-yl)phenyl]-4-pyrrolidin-1-ylsulfonylbenzamide (CID 18588470) is N-[3-(1-methyl-6-oxopyridazin-3-yl)phenyl]-4-pyrrolidin-1-ylsulfonylbenzamide.
What is the SMILES notation for N-[3-(1-methyl-6-oxopyridazin-3-yl)phenyl]-4-pyrrolidin-1-ylsulfonylbenzamide?
The canonical SMILES for N-[3-(1-methyl-6-oxopyridazin-3-yl)phenyl]-4-pyrrolidin-1-ylsulfonylbenzamide is Cn1nc(-c2cccc(NC(=O)c3ccc(S(=O)(=O)N4CCCC4)cc3)c2)ccc1=O.
What is the InChIKey of N-[3-(1-methyl-6-oxopyridazin-3-yl)phenyl]-4-pyrrolidin-1-ylsulfonylbenzamide?
The InChIKey is JTKVFKKECZCSTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N4O4S/c1-25-21(27)12-11-20(24-25)17-5-4-6-18(15-17)23-22(28)16-7-9-19(10-8-16)31(29,30)26-13-2-3-14-26/h4-12,15H,2-3,13-14H2,1H3,(H,23,28).
What are the key properties of N-[3-(1-methyl-6-oxopyridazin-3-yl)phenyl]-4-pyrrolidin-1-ylsulfonylbenzamide?
N-[3-(1-methyl-6-oxopyridazin-3-yl)phenyl]-4-pyrrolidin-1-ylsulfonylbenzamide has a molecular weight of 438.51 g/mol, XLogP of 2.48, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(1-methyl-6-oxopyridazin-3-yl)phenyl]-4-pyrrolidin-1-ylsulfonylbenzamide is sourced from PubChem (CID 18588470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).