1-[1-[[4-(4-cyanophenoxy)benzoyl]amino]propan-2-yl-sulfinatoamino]-4-methylbenzene

C24H22N3O4S- — CID 57090508

IUPAC1-[1-[[4-(4-cyanophenoxy)benzoyl]amino]propan-2-yl-sulfinatoamino]-4-methylbenzene
SMILESCc1ccc(N(C(C)CNC(=O)c2ccc(Oc3ccc(C#N)cc3)cc2)S(=O)[O-])cc1
InChIInChI=1S/C24H23N3O4S/c1-17-3-9-21(10-4-17)27(32(29)30)18(2)16-26-24(28)20-7-13-23(14-8-20)31-22-11-5-19(15-25)6-12-22/h3-14,18H,16H2,1-2H3,(H,26,28)(H,29,30)/p-1
InChIKeyYJDMBRTYGXJBIJ-UHFFFAOYSA-M
MW448.52 g/mol
LogP4.08
Rot. Bonds8

About 1-[1-[[4-(4-cyanophenoxy)benzoyl]amino]propan-2-yl-sulfinatoamino]-4-methylbenzene

1-[1-[[4-(4-cyanophenoxy)benzoyl]amino]propan-2-yl-sulfinatoamino]-4-methylbenzene (PubChem CID 57090508) has the molecular formula C24H22N3O4S- and a molecular weight of 448.52 g/mol. Its IUPAC name is 1-[1-[[4-(4-cyanophenoxy)benzoyl]amino]propan-2-yl-sulfinatoamino]-4-methylbenzene.

Molecular Properties

Compound Name1-[1-[[4-(4-cyanophenoxy)benzoyl]amino]propan-2-yl-sulfinatoamino]-4-methylbenzene
PubChem CID57090508
Molecular FormulaC24H22N3O4S-
Molecular Weight448.52 g/mol
Exact Mass448.13
IUPAC Name1-[1-[[4-(4-cyanophenoxy)benzoyl]amino]propan-2-yl-sulfinatoamino]-4-methylbenzene
SMILESCc1ccc(N(C(C)CNC(=O)c2ccc(Oc3ccc(C#N)cc3)cc2)S(=O)[O-])cc1
InChIInChI=1S/C24H23N3O4S/c1-17-3-9-21(10-4-17)27(32(29)30)18(2)16-26-24(28)20-7-13-23(14-8-20)31-22-11-5-19(15-25)6-12-22/h3-14,18H,16H2,1-2H3,(H,26,28)(H,29,30)/p-1
InChIKeyYJDMBRTYGXJBIJ-UHFFFAOYSA-M
XLogP4.08
TPSA105.49 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.52
LogP ≤ 54.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'sulfinic_acid', 'substructure': 'N/A'}

Analyze 1-[1-[[4-(4-cyanophenoxy)benzoyl]amino]propan-2-yl-sulfinatoamino]-4-methylbenzene with MolForge

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Related Compounds

N-[(2S)-2-amino-3-methylbutyl]-4-cyanobenzamide;hydrochloride
CID 69484483
3-(4-cyanophenoxy)-N-(2-hydroxypropyl)benzamide
CID 111469744
N-(2-aminopropyl)-4-cyanobenzamide
CID 63732512
4-cyano-N-(2,2-diethoxyethyl)benzamide
CID 78909770
4-cyano-N-(2-propoxybutyl)benzamide
CID 142176975
1-[3-(dimethylamino)-2-(4-methyl-N-sulfinatoanilino)-3-oxopropyl]-3-[4-(hydroxycarbamoyl)phenoxy]benzene
CID 91489850
4-(4-propanoylphenoxy)benzonitrile
CID 103604232
4-cyano-N-(2-pyrrolidin-1-ylpropyl)benzamide
CID 47026894
4-cyano-N-[(2S)-2-(4-methoxyphenyl)-2-piperidin-1-ium-1-ylethyl]benzamide
CID 2558654
4-cyano-N-[2-(diethylamino)-2-phenylethyl]benzamide
CID 46654174
[4-(4-cyanophenyl)phenyl] (2S)-3-methyl-2-[(4-methylbenzoyl)amino]butanoate
CID 7910455
3,5-bis(4-cyanophenoxy)-N,N-diethylbenzamide
CID 66818676

Frequently Asked Questions

What is the IUPAC name of 1-[1-[[4-(4-cyanophenoxy)benzoyl]amino]propan-2-yl-sulfinatoamino]-4-methylbenzene?
The IUPAC name of 1-[1-[[4-(4-cyanophenoxy)benzoyl]amino]propan-2-yl-sulfinatoamino]-4-methylbenzene (CID 57090508) is 1-[1-[[4-(4-cyanophenoxy)benzoyl]amino]propan-2-yl-sulfinatoamino]-4-methylbenzene.
What is the SMILES notation for 1-[1-[[4-(4-cyanophenoxy)benzoyl]amino]propan-2-yl-sulfinatoamino]-4-methylbenzene?
The canonical SMILES for 1-[1-[[4-(4-cyanophenoxy)benzoyl]amino]propan-2-yl-sulfinatoamino]-4-methylbenzene is Cc1ccc(N(C(C)CNC(=O)c2ccc(Oc3ccc(C#N)cc3)cc2)S(=O)[O-])cc1.
What is the InChIKey of 1-[1-[[4-(4-cyanophenoxy)benzoyl]amino]propan-2-yl-sulfinatoamino]-4-methylbenzene?
The InChIKey is YJDMBRTYGXJBIJ-UHFFFAOYSA-M. The full InChI is InChI=1S/C24H23N3O4S/c1-17-3-9-21(10-4-17)27(32(29)30)18(2)16-26-24(28)20-7-13-23(14-8-20)31-22-11-5-19(15-25)6-12-22/h3-14,18H,16H2,1-2H3,(H,26,28)(H,29,30)/p-1.
What are the key properties of 1-[1-[[4-(4-cyanophenoxy)benzoyl]amino]propan-2-yl-sulfinatoamino]-4-methylbenzene?
1-[1-[[4-(4-cyanophenoxy)benzoyl]amino]propan-2-yl-sulfinatoamino]-4-methylbenzene has a molecular weight of 448.52 g/mol, XLogP of 4.08, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-[[4-(4-cyanophenoxy)benzoyl]amino]propan-2-yl-sulfinatoamino]-4-methylbenzene is sourced from PubChem (CID 57090508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).