N-(4-formamido-3-hydroxyphenyl)-2-(3-methylphenyl)sulfonylbutanamide;4-methylbenzonitrile

C26H27N3O5S — CID 90802618

IUPACN-(4-formamido-3-hydroxyphenyl)-2-(3-methylphenyl)sulfonylbutanamide;4-methylbenzonitrile
SMILESCCC(C(=O)Nc1ccc(NC=O)c(O)c1)S(=O)(=O)c1cccc(C)c1.Cc1ccc(C#N)cc1
InChIInChI=1S/C18H20N2O5S.C8H7N/c1-3-17(26(24,25)14-6-4-5-12(2)9-14)18(23)20-13-7-8-15(19-11-21)16(22)10-13;1-7-2-4-8(6-9)5-3-7/h4-11,17,22H,3H2,1-2H3,(H,19,21)(H,20,23);2-5H,1H3
InChIKeyYWRZCNKCAQQHPT-UHFFFAOYSA-N
MW493.59 g/mol
LogP4.33
Rot. Bonds7

About N-(4-formamido-3-hydroxyphenyl)-2-(3-methylphenyl)sulfonylbutanamide;4-methylbenzonitrile

N-(4-formamido-3-hydroxyphenyl)-2-(3-methylphenyl)sulfonylbutanamide;4-methylbenzonitrile (PubChem CID 90802618) has the molecular formula C26H27N3O5S and a molecular weight of 493.59 g/mol. Its IUPAC name is N-(4-formamido-3-hydroxyphenyl)-2-(3-methylphenyl)sulfonylbutanamide;4-methylbenzonitrile.

Molecular Properties

Compound NameN-(4-formamido-3-hydroxyphenyl)-2-(3-methylphenyl)sulfonylbutanamide;4-methylbenzonitrile
PubChem CID90802618
Molecular FormulaC26H27N3O5S
Molecular Weight493.59 g/mol
Exact Mass493.17
IUPAC NameN-(4-formamido-3-hydroxyphenyl)-2-(3-methylphenyl)sulfonylbutanamide;4-methylbenzonitrile
SMILESCCC(C(=O)Nc1ccc(NC=O)c(O)c1)S(=O)(=O)c1cccc(C)c1.Cc1ccc(C#N)cc1
InChIInChI=1S/C18H20N2O5S.C8H7N/c1-3-17(26(24,25)14-6-4-5-12(2)9-14)18(23)20-13-7-8-15(19-11-21)16(22)10-13;1-7-2-4-8(6-9)5-3-7/h4-11,17,22H,3H2,1-2H3,(H,19,21)(H,20,23);2-5H,1H3
InChIKeyYWRZCNKCAQQHPT-UHFFFAOYSA-N
XLogP4.33
TPSA136.36 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.59
LogP ≤ 54.33
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

3-chloro-N-[2-hydroxy-4-[2-(3-methylphenyl)sulfonylbutanoylamino]phenyl]-4-(methylideneamino)benzamide
CID 22952651
N-[4-[2-(3,5-dimethylphenyl)sulfonylbutanoylamino]-2-hydroxyphenyl]-4-methylbenzamide
CID 20607003
N-[5-chloro-2-hydroxy-4-[2-(3-methylphenyl)sulfonylbutanoylamino]phenyl]-4-methylbenzamide;3,4-dichloro-N-[5-chloro-2-hydroxy-4-[2-(3-methylphenyl)sulfonylbutanoylamino]phenyl]benzamide;bis(N-[2-hydroxy-4-[2-(3-methylphenyl)sulfonylbutanoylamino]phenyl]-3-methylbenzamide)
CID 91365378
N-[5-chloro-2-hydroxy-4-[2-(4-methylphenyl)sulfonylbutanoylamino]phenyl]-4-cyanobenzamide
CID 22964937
N-[5-chloro-2-hydroxy-4-[2-(3-methylphenyl)sulfonylbutanoylamino]phenyl]-2-hydroxybenzamide
CID 59950442
N-[5-chloro-2-hydroxy-4-[2-(3-methylphenyl)sulfonylbutanoylamino]phenyl]-2-phenoxybutanamide
CID 20665617
2,6-dichloro-N-[5-chloro-2-hydroxy-4-[2-(3-methylphenyl)sulfonylbutanoylamino]phenyl]pyridine-3-carboxamide
CID 18740299
2-[(3-cyanophenyl)sulfonyl-ethylamino]-N-(4-methylphenyl)propanamide
CID 17471485
N-(4-cyanophenyl)-2-[methyl-[2-(3-methylanilino)-2-oxoethyl]amino]propanamide
CID 144587041
N-(4-cyanophenyl)-2-(4-methylphenoxy)butanamide
CID 4949925
[(2S)-1-(3-methylanilino)-1-oxopropan-2-yl] 2-[(4-cyanophenyl)sulfonylamino]acetate
CID 7679441
3-[[(Z)-2-cyano-3-(2-hydroxy-4-methylanilino)prop-2-enoyl]amino]benzenesulfonic acid
CID 108819688

Frequently Asked Questions

What is the IUPAC name of N-(4-formamido-3-hydroxyphenyl)-2-(3-methylphenyl)sulfonylbutanamide;4-methylbenzonitrile?
The IUPAC name of N-(4-formamido-3-hydroxyphenyl)-2-(3-methylphenyl)sulfonylbutanamide;4-methylbenzonitrile (CID 90802618) is N-(4-formamido-3-hydroxyphenyl)-2-(3-methylphenyl)sulfonylbutanamide;4-methylbenzonitrile.
What is the SMILES notation for N-(4-formamido-3-hydroxyphenyl)-2-(3-methylphenyl)sulfonylbutanamide;4-methylbenzonitrile?
The canonical SMILES for N-(4-formamido-3-hydroxyphenyl)-2-(3-methylphenyl)sulfonylbutanamide;4-methylbenzonitrile is CCC(C(=O)Nc1ccc(NC=O)c(O)c1)S(=O)(=O)c1cccc(C)c1.Cc1ccc(C#N)cc1.
What is the InChIKey of N-(4-formamido-3-hydroxyphenyl)-2-(3-methylphenyl)sulfonylbutanamide;4-methylbenzonitrile?
The InChIKey is YWRZCNKCAQQHPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N2O5S.C8H7N/c1-3-17(26(24,25)14-6-4-5-12(2)9-14)18(23)20-13-7-8-15(19-11-21)16(22)10-13;1-7-2-4-8(6-9)5-3-7/h4-11,17,22H,3H2,1-2H3,(H,19,21)(H,20,23);2-5H,1H3.
What are the key properties of N-(4-formamido-3-hydroxyphenyl)-2-(3-methylphenyl)sulfonylbutanamide;4-methylbenzonitrile?
N-(4-formamido-3-hydroxyphenyl)-2-(3-methylphenyl)sulfonylbutanamide;4-methylbenzonitrile has a molecular weight of 493.59 g/mol, XLogP of 4.33, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-formamido-3-hydroxyphenyl)-2-(3-methylphenyl)sulfonylbutanamide;4-methylbenzonitrile is sourced from PubChem (CID 90802618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).