N-[4-[[3,5-dichloro-4-(cyanomethoxy)phenyl]sulfanylcarbamoylamino]phenyl]acetamide

C17H14Cl2N4O3S — CID 18476476

IUPACN-[4-[[3,5-dichloro-4-(cyanomethoxy)phenyl]sulfanylcarbamoylamino]phenyl]acetamide
SMILESCC(=O)Nc1ccc(NC(=O)NSc2cc(Cl)c(OCC#N)c(Cl)c2)cc1
InChIInChI=1S/C17H14Cl2N4O3S/c1-10(24)21-11-2-4-12(5-3-11)22-17(25)23-27-13-8-14(18)16(15(19)9-13)26-7-6-20/h2-5,8-9H,7H2,1H3,(H,21,24)(H2,22,23,25)
InChIKeyJAVACUXDWFRYEW-UHFFFAOYSA-N
MW425.30 g/mol
LogP4.68
Rot. Bonds6

About N-[4-[[3,5-dichloro-4-(cyanomethoxy)phenyl]sulfanylcarbamoylamino]phenyl]acetamide

N-[4-[[3,5-dichloro-4-(cyanomethoxy)phenyl]sulfanylcarbamoylamino]phenyl]acetamide (PubChem CID 18476476) has the molecular formula C17H14Cl2N4O3S and a molecular weight of 425.30 g/mol. Its IUPAC name is N-[4-[[3,5-dichloro-4-(cyanomethoxy)phenyl]sulfanylcarbamoylamino]phenyl]acetamide.

Molecular Properties

Compound NameN-[4-[[3,5-dichloro-4-(cyanomethoxy)phenyl]sulfanylcarbamoylamino]phenyl]acetamide
PubChem CID18476476
Molecular FormulaC17H14Cl2N4O3S
Molecular Weight425.30 g/mol
Exact Mass424.02
IUPAC NameN-[4-[[3,5-dichloro-4-(cyanomethoxy)phenyl]sulfanylcarbamoylamino]phenyl]acetamide
SMILESCC(=O)Nc1ccc(NC(=O)NSc2cc(Cl)c(OCC#N)c(Cl)c2)cc1
InChIInChI=1S/C17H14Cl2N4O3S/c1-10(24)21-11-2-4-12(5-3-11)22-17(25)23-27-13-8-14(18)16(15(19)9-13)26-7-6-20/h2-5,8-9H,7H2,1H3,(H,21,24)(H2,22,23,25)
InChIKeyJAVACUXDWFRYEW-UHFFFAOYSA-N
XLogP4.68
TPSA103.25 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.30
LogP ≤ 54.68
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-(4-chlorophenyl)-3-(3,5-dimethylphenyl)sulfanylurea
CID 10733501
N-[4-[2-amino-4-(cyanomethoxy)phenyl]sulfanylphenyl]acetamide
CID 67249992
cyanomethyl 4-acetamidobenzoate
CID 2397740
N-[3-(cyanomethoxy)phenyl]acetamide
CID 43093084
cyanomethyl 2-(4-acetamidophenyl)acetate
CID 8608142
acetic acid;2-(2,6-dichloro-4-nitrophenoxy)acetonitrile
CID 162332755
2-[4-[(4-acetamidophenyl)carbamothioylamino]-2,6-dichlorophenoxy]acetic acid
CID 15907989
3-bromo-4-chloro-N-[4-(cyanomethoxy)phenyl]benzamide
CID 103841565
N-(4-acetamidophenyl)-3,5-dichloro-4-pentoxybenzamide
CID 18848410
2-(2,6-dichlorophenoxy)acetonitrile
CID 2799245
3-chloro-4-(cyanomethoxy)-5-methoxybenzoic acid
CID 28898022
N-[4-[(3,4-dichlorophenyl)methylsulfanyl]phenyl]acetamide
CID 18209765

Frequently Asked Questions

What is the IUPAC name of N-[4-[[3,5-dichloro-4-(cyanomethoxy)phenyl]sulfanylcarbamoylamino]phenyl]acetamide?
The IUPAC name of N-[4-[[3,5-dichloro-4-(cyanomethoxy)phenyl]sulfanylcarbamoylamino]phenyl]acetamide (CID 18476476) is N-[4-[[3,5-dichloro-4-(cyanomethoxy)phenyl]sulfanylcarbamoylamino]phenyl]acetamide.
What is the SMILES notation for N-[4-[[3,5-dichloro-4-(cyanomethoxy)phenyl]sulfanylcarbamoylamino]phenyl]acetamide?
The canonical SMILES for N-[4-[[3,5-dichloro-4-(cyanomethoxy)phenyl]sulfanylcarbamoylamino]phenyl]acetamide is CC(=O)Nc1ccc(NC(=O)NSc2cc(Cl)c(OCC#N)c(Cl)c2)cc1.
What is the InChIKey of N-[4-[[3,5-dichloro-4-(cyanomethoxy)phenyl]sulfanylcarbamoylamino]phenyl]acetamide?
The InChIKey is JAVACUXDWFRYEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14Cl2N4O3S/c1-10(24)21-11-2-4-12(5-3-11)22-17(25)23-27-13-8-14(18)16(15(19)9-13)26-7-6-20/h2-5,8-9H,7H2,1H3,(H,21,24)(H2,22,23,25).
What are the key properties of N-[4-[[3,5-dichloro-4-(cyanomethoxy)phenyl]sulfanylcarbamoylamino]phenyl]acetamide?
N-[4-[[3,5-dichloro-4-(cyanomethoxy)phenyl]sulfanylcarbamoylamino]phenyl]acetamide has a molecular weight of 425.30 g/mol, XLogP of 4.68, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[[3,5-dichloro-4-(cyanomethoxy)phenyl]sulfanylcarbamoylamino]phenyl]acetamide is sourced from PubChem (CID 18476476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).