2-methylpropyl-[3-[1-[4-(2-methylsulfonylphenyl)anilino]-1-oxopentan-2-yl]oxybenzenecarboximidoyl]carbamic acid

C30H35N3O6S — CID 22323135

IUPAC2-methylpropyl-[3-[1-[4-(2-methylsulfonylphenyl)anilino]-1-oxopentan-2-yl]oxybenzenecarboximidoyl]carbamic acid
SMILES[H]/N=C(/c1cccc(OC(CCC)C(=O)Nc2ccc(-c3ccccc3S(C)(=O)=O)cc2)c1)N(CC(C)C)C(=O)O
InChIInChI=1S/C30H35N3O6S/c1-5-9-26(39-24-11-8-10-22(18-24)28(31)33(30(35)36)19-20(2)3)29(34)32-23-16-14-21(15-17-23)25-12-6-7-13-27(25)40(4,37)38/h6-8,10-18,20,26,31H,5,9,19H2,1-4H3,(H,32,34)(H,35,36)/b31-28-
InChIKeyLNALUMQOXKFOCL-PNOGMODKSA-N
MW565.69 g/mol
LogP5.90
Rot. Bonds11

About 2-methylpropyl-[3-[1-[4-(2-methylsulfonylphenyl)anilino]-1-oxopentan-2-yl]oxybenzenecarboximidoyl]carbamic acid

2-methylpropyl-[3-[1-[4-(2-methylsulfonylphenyl)anilino]-1-oxopentan-2-yl]oxybenzenecarboximidoyl]carbamic acid (PubChem CID 22323135) has the molecular formula C30H35N3O6S and a molecular weight of 565.69 g/mol. Its IUPAC name is 2-methylpropyl-[3-[1-[4-(2-methylsulfonylphenyl)anilino]-1-oxopentan-2-yl]oxybenzenecarboximidoyl]carbamic acid.

Molecular Properties

Compound Name2-methylpropyl-[3-[1-[4-(2-methylsulfonylphenyl)anilino]-1-oxopentan-2-yl]oxybenzenecarboximidoyl]carbamic acid
PubChem CID22323135
Molecular FormulaC30H35N3O6S
Molecular Weight565.69 g/mol
Exact Mass565.22
IUPAC Name2-methylpropyl-[3-[1-[4-(2-methylsulfonylphenyl)anilino]-1-oxopentan-2-yl]oxybenzenecarboximidoyl]carbamic acid
SMILES[H]/N=C(/c1cccc(OC(CCC)C(=O)Nc2ccc(-c3ccccc3S(C)(=O)=O)cc2)c1)N(CC(C)C)C(=O)O
InChIInChI=1S/C30H35N3O6S/c1-5-9-26(39-24-11-8-10-22(18-24)28(31)33(30(35)36)19-20(2)3)29(34)32-23-16-14-21(15-17-23)25-12-6-7-13-27(25)40(4,37)38/h6-8,10-18,20,26,31H,5,9,19H2,1-4H3,(H,32,34)(H,35,36)/b31-28-
InChIKeyLNALUMQOXKFOCL-PNOGMODKSA-N
XLogP5.90
TPSA136.86 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500565.69
LogP ≤ 55.90
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

2-[3-(methylamino)phenoxy]-N-[4-(2-methylsulfonylphenyl)phenyl]pentanamide
CID 142086544
2-(3-carbamimidoylphenoxy)-N-[4-(2-sulfamoylphenyl)phenyl]heptanamide
CID 10228454
(2S)-2-(3-carbamimidoylanilino)-N-[4-(2-methylsulfonylphenyl)phenyl]pentanamide
CID 70081882
(2S)-2-(3-carbamimidoylanilino)-N-[4-(2-methylsulfonylphenyl)phenyl]-3-phenylpropanamide
CID 154082295
2-(7-carbamimidoylnaphthalen-2-yl)oxy-N-[4-(2-methylsulfonylphenyl)phenyl]-2-phenylacetamide
CID 20870622
2-(3-carbamimidoylphenoxy)-N-[3-(3-sulfamoylphenyl)phenyl]pentanamide
CID 10162056
(2S)-2-(3-carbamimidoylanilino)-N'-[4-(2-methylsulfonylphenyl)phenyl]propanediamide
CID 70081521
(3S)-3-(3-carbamimidoylanilino)-N-[4-(2-methylsulfonylphenyl)phenyl]heptanamide
CID 142134767
N-[4-(2-methylsulfonylphenyl)phenyl]-2-(phenylcarbamoylamino)hexanamide
CID 10184271
N-[(3-carbamimidoylphenyl)methyl]-2-[4-(2-methylsulfonylphenyl)phenyl]pentanamide
CID 91233936
2-(3-carbamimidoylphenoxy)-N-(4-morpholin-4-ylphenyl)pentanamide
CID 10200785
2,2,2-trichloroethyl 3-[[2-methylpropyl-[2-oxo-2-[4-(2-sulfamoylphenyl)anilino]acetyl]amino]methyl]benzenecarboximidate
CID 10146088

Frequently Asked Questions

What is the IUPAC name of 2-methylpropyl-[3-[1-[4-(2-methylsulfonylphenyl)anilino]-1-oxopentan-2-yl]oxybenzenecarboximidoyl]carbamic acid?
The IUPAC name of 2-methylpropyl-[3-[1-[4-(2-methylsulfonylphenyl)anilino]-1-oxopentan-2-yl]oxybenzenecarboximidoyl]carbamic acid (CID 22323135) is 2-methylpropyl-[3-[1-[4-(2-methylsulfonylphenyl)anilino]-1-oxopentan-2-yl]oxybenzenecarboximidoyl]carbamic acid.
What is the SMILES notation for 2-methylpropyl-[3-[1-[4-(2-methylsulfonylphenyl)anilino]-1-oxopentan-2-yl]oxybenzenecarboximidoyl]carbamic acid?
The canonical SMILES for 2-methylpropyl-[3-[1-[4-(2-methylsulfonylphenyl)anilino]-1-oxopentan-2-yl]oxybenzenecarboximidoyl]carbamic acid is [H]/N=C(/c1cccc(OC(CCC)C(=O)Nc2ccc(-c3ccccc3S(C)(=O)=O)cc2)c1)N(CC(C)C)C(=O)O.
What is the InChIKey of 2-methylpropyl-[3-[1-[4-(2-methylsulfonylphenyl)anilino]-1-oxopentan-2-yl]oxybenzenecarboximidoyl]carbamic acid?
The InChIKey is LNALUMQOXKFOCL-PNOGMODKSA-N. The full InChI is InChI=1S/C30H35N3O6S/c1-5-9-26(39-24-11-8-10-22(18-24)28(31)33(30(35)36)19-20(2)3)29(34)32-23-16-14-21(15-17-23)25-12-6-7-13-27(25)40(4,37)38/h6-8,10-18,20,26,31H,5,9,19H2,1-4H3,(H,32,34)(H,35,36)/b31-28-.
What are the key properties of 2-methylpropyl-[3-[1-[4-(2-methylsulfonylphenyl)anilino]-1-oxopentan-2-yl]oxybenzenecarboximidoyl]carbamic acid?
2-methylpropyl-[3-[1-[4-(2-methylsulfonylphenyl)anilino]-1-oxopentan-2-yl]oxybenzenecarboximidoyl]carbamic acid has a molecular weight of 565.69 g/mol, XLogP of 5.90, 11 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylpropyl-[3-[1-[4-(2-methylsulfonylphenyl)anilino]-1-oxopentan-2-yl]oxybenzenecarboximidoyl]carbamic acid is sourced from PubChem (CID 22323135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).