N-[5-chloro-2-[(Z)-N'-hydroxycarbamimidoyl]phenyl]-2-methylsulfonylpropanamide

C11H14ClN3O4S — CID 104521819

IUPACN-[5-chloro-2-[(Z)-N'-hydroxycarbamimidoyl]phenyl]-2-methylsulfonylpropanamide
SMILESCC(C(=O)Nc1cc(Cl)ccc1/C(N)=N/O)S(C)(=O)=O
InChIInChI=1S/C11H14ClN3O4S/c1-6(20(2,18)19)11(16)14-9-5-7(12)3-4-8(9)10(13)15-17/h3-6,17H,1-2H3,(H2,13,15)(H,14,16)
InChIKeyRLTLKWFNABRTQI-UHFFFAOYSA-N
MW319.77 g/mol
LogP0.81
Rot. Bonds4

About N-[5-chloro-2-[(Z)-N'-hydroxycarbamimidoyl]phenyl]-2-methylsulfonylpropanamide

N-[5-chloro-2-[(Z)-N'-hydroxycarbamimidoyl]phenyl]-2-methylsulfonylpropanamide (PubChem CID 104521819) has the molecular formula C11H14ClN3O4S and a molecular weight of 319.77 g/mol. Its IUPAC name is N-[5-chloro-2-[(Z)-N'-hydroxycarbamimidoyl]phenyl]-2-methylsulfonylpropanamide.

Molecular Properties

Compound NameN-[5-chloro-2-[(Z)-N'-hydroxycarbamimidoyl]phenyl]-2-methylsulfonylpropanamide
PubChem CID104521819
Molecular FormulaC11H14ClN3O4S
Molecular Weight319.77 g/mol
Exact Mass319.04
IUPAC NameN-[5-chloro-2-[(Z)-N'-hydroxycarbamimidoyl]phenyl]-2-methylsulfonylpropanamide
SMILESCC(C(=O)Nc1cc(Cl)ccc1/C(N)=N/O)S(C)(=O)=O
InChIInChI=1S/C11H14ClN3O4S/c1-6(20(2,18)19)11(16)14-9-5-7(12)3-4-8(9)10(13)15-17/h3-6,17H,1-2H3,(H2,13,15)(H,14,16)
InChIKeyRLTLKWFNABRTQI-UHFFFAOYSA-N
XLogP0.81
TPSA121.85 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.77
LogP ≤ 50.81
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-methylpropyl N-[5-chloro-2-(N'-hydroxycarbamimidoyl)phenyl]carbamate
CID 77050359
N-[5-chloro-2-[(Z)-N'-hydroxycarbamimidoyl]phenyl]-3-methylpentanamide
CID 114876308
ethyl N-[5-chloro-2-(N'-hydroxycarbamimidoyl)phenyl]carbamate
CID 77050482
4-chloro-N'-hydroxy-2-(sulfamoylamino)benzenecarboximidamide
CID 114959569
4-chloro-2-(difluoromethylsulfonylamino)-N'-hydroxybenzenecarboximidamide
CID 77050392
4-chloro-2-(cyclopropylsulfonylamino)-N'-hydroxybenzenecarboximidamide
CID 77050486
N-[5-chloro-2-(N'-hydroxycarbamimidoyl)phenyl]-4-iodobenzamide
CID 76932675
N-[5-chloro-2-[(Z)-N'-hydroxycarbamimidoyl]phenyl]-2,2-dimethylcyclopropane-1-carboxamide
CID 107002935
N-[5-chloro-2-(N'-hydroxycarbamimidoyl)phenyl]pyrrolidine-1-carboxamide
CID 79161056
4-chloro-2-(cyclopentylsulfonylamino)-N'-hydroxybenzenecarboximidamide
CID 105361632
N-[5-chloro-2-[(Z)-N'-hydroxycarbamimidoyl]phenyl]-1-methylcyclohexane-1-carboxamide
CID 106828712
N-[5-chloro-2-(N'-hydroxycarbamimidoyl)phenyl]-3-methylthiophene-2-carboxamide
CID 77050479

Frequently Asked Questions

What is the IUPAC name of N-[5-chloro-2-[(Z)-N'-hydroxycarbamimidoyl]phenyl]-2-methylsulfonylpropanamide?
The IUPAC name of N-[5-chloro-2-[(Z)-N'-hydroxycarbamimidoyl]phenyl]-2-methylsulfonylpropanamide (CID 104521819) is N-[5-chloro-2-[(Z)-N'-hydroxycarbamimidoyl]phenyl]-2-methylsulfonylpropanamide.
What is the SMILES notation for N-[5-chloro-2-[(Z)-N'-hydroxycarbamimidoyl]phenyl]-2-methylsulfonylpropanamide?
The canonical SMILES for N-[5-chloro-2-[(Z)-N'-hydroxycarbamimidoyl]phenyl]-2-methylsulfonylpropanamide is CC(C(=O)Nc1cc(Cl)ccc1/C(N)=N/O)S(C)(=O)=O.
What is the InChIKey of N-[5-chloro-2-[(Z)-N'-hydroxycarbamimidoyl]phenyl]-2-methylsulfonylpropanamide?
The InChIKey is RLTLKWFNABRTQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14ClN3O4S/c1-6(20(2,18)19)11(16)14-9-5-7(12)3-4-8(9)10(13)15-17/h3-6,17H,1-2H3,(H2,13,15)(H,14,16).
What are the key properties of N-[5-chloro-2-[(Z)-N'-hydroxycarbamimidoyl]phenyl]-2-methylsulfonylpropanamide?
N-[5-chloro-2-[(Z)-N'-hydroxycarbamimidoyl]phenyl]-2-methylsulfonylpropanamide has a molecular weight of 319.77 g/mol, XLogP of 0.81, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-chloro-2-[(Z)-N'-hydroxycarbamimidoyl]phenyl]-2-methylsulfonylpropanamide is sourced from PubChem (CID 104521819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).