N-[5-chloro-4-[(5-chloro-2,4-dimethoxyphenyl)carbamoyl-sulfanylamino]-2-hydroxyphenyl]acetamide

C17H17Cl2N3O5S — CID 57164250

IUPACN-[5-chloro-4-[(5-chloro-2,4-dimethoxyphenyl)carbamoyl-sulfanylamino]-2-hydroxyphenyl]acetamide
SMILESCOc1cc(OC)c(NC(=O)N(S)c2cc(O)c(NC(C)=O)cc2Cl)cc1Cl
InChIInChI=1S/C17H17Cl2N3O5S/c1-8(23)20-11-4-9(18)13(6-14(11)24)22(28)17(25)21-12-5-10(19)15(26-2)7-16(12)27-3/h4-7,24,28H,1-3H3,(H,20,23)(H,21,25)
InChIKeyQVEMIAYZTCVXDH-UHFFFAOYSA-N
MW446.31 g/mol
LogP4.56
Rot. Bonds5

About N-[5-chloro-4-[(5-chloro-2,4-dimethoxyphenyl)carbamoyl-sulfanylamino]-2-hydroxyphenyl]acetamide

N-[5-chloro-4-[(5-chloro-2,4-dimethoxyphenyl)carbamoyl-sulfanylamino]-2-hydroxyphenyl]acetamide (PubChem CID 57164250) has the molecular formula C17H17Cl2N3O5S and a molecular weight of 446.31 g/mol. Its IUPAC name is N-[5-chloro-4-[(5-chloro-2,4-dimethoxyphenyl)carbamoyl-sulfanylamino]-2-hydroxyphenyl]acetamide.

Molecular Properties

Compound NameN-[5-chloro-4-[(5-chloro-2,4-dimethoxyphenyl)carbamoyl-sulfanylamino]-2-hydroxyphenyl]acetamide
PubChem CID57164250
Molecular FormulaC17H17Cl2N3O5S
Molecular Weight446.31 g/mol
Exact Mass445.03
IUPAC NameN-[5-chloro-4-[(5-chloro-2,4-dimethoxyphenyl)carbamoyl-sulfanylamino]-2-hydroxyphenyl]acetamide
SMILESCOc1cc(OC)c(NC(=O)N(S)c2cc(O)c(NC(C)=O)cc2Cl)cc1Cl
InChIInChI=1S/C17H17Cl2N3O5S/c1-8(23)20-11-4-9(18)13(6-14(11)24)22(28)17(25)21-12-5-10(19)15(26-2)7-16(12)27-3/h4-7,24,28H,1-3H3,(H,20,23)(H,21,25)
InChIKeyQVEMIAYZTCVXDH-UHFFFAOYSA-N
XLogP4.56
TPSA100.13 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.31
LogP ≤ 54.56
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

N-[4-[(5-chloro-2,4-dimethoxyphenyl)carbamoyl-sulfanylamino]-3-(trifluoromethyl)phenyl]acetamide
CID 57160358
N-[4-[(5-chloro-2,4-dimethoxyphenyl)carbamoyl-sulfanylamino]-2,5-dimethoxyphenyl]-2-fluorobenzamide
CID 57279419
methyl N-(5-chloro-2,4-dimethoxyphenyl)carbamate
CID 17173078
4-[(5-chloro-2,4-dimethoxyphenyl)carbamoyl-sulfanylamino]pyridine-2-carboxylic acid
CID 57180934
N-(5-chloro-2,4-dimethoxyphenyl)-2-methoxyacetamide
CID 836298
2-amino-N-(5-chloro-2,4-dimethoxyphenyl)acetamide
CID 24690060
N-[4-[(5-chloro-2,4-dimethoxyphenyl)carbamoyl-sulfanylamino]phenyl]-3-fluorobenzamide
CID 57012982
N-[4-[(5-chloro-2,4-dimethoxyphenyl)carbamothioylamino]-2-methoxy-5-methylphenyl]acetamide
CID 15954879
N-(2,4,5-trimethoxyphenyl)acetamide
CID 54074808
N-(5-chloro-2,4-dimethoxyphenyl)-2-hydroxybenzamide
CID 772092
3-(4,5-dichloro-2-hydroxyphenyl)-1-methoxy-1-methylurea
CID 71332843
2-acetamido-N-(5-chloro-2,4-dimethoxyphenyl)-3-sulfanylpropanamide
CID 107768964

Frequently Asked Questions

What is the IUPAC name of N-[5-chloro-4-[(5-chloro-2,4-dimethoxyphenyl)carbamoyl-sulfanylamino]-2-hydroxyphenyl]acetamide?
The IUPAC name of N-[5-chloro-4-[(5-chloro-2,4-dimethoxyphenyl)carbamoyl-sulfanylamino]-2-hydroxyphenyl]acetamide (CID 57164250) is N-[5-chloro-4-[(5-chloro-2,4-dimethoxyphenyl)carbamoyl-sulfanylamino]-2-hydroxyphenyl]acetamide.
What is the SMILES notation for N-[5-chloro-4-[(5-chloro-2,4-dimethoxyphenyl)carbamoyl-sulfanylamino]-2-hydroxyphenyl]acetamide?
The canonical SMILES for N-[5-chloro-4-[(5-chloro-2,4-dimethoxyphenyl)carbamoyl-sulfanylamino]-2-hydroxyphenyl]acetamide is COc1cc(OC)c(NC(=O)N(S)c2cc(O)c(NC(C)=O)cc2Cl)cc1Cl.
What is the InChIKey of N-[5-chloro-4-[(5-chloro-2,4-dimethoxyphenyl)carbamoyl-sulfanylamino]-2-hydroxyphenyl]acetamide?
The InChIKey is QVEMIAYZTCVXDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17Cl2N3O5S/c1-8(23)20-11-4-9(18)13(6-14(11)24)22(28)17(25)21-12-5-10(19)15(26-2)7-16(12)27-3/h4-7,24,28H,1-3H3,(H,20,23)(H,21,25).
What are the key properties of N-[5-chloro-4-[(5-chloro-2,4-dimethoxyphenyl)carbamoyl-sulfanylamino]-2-hydroxyphenyl]acetamide?
N-[5-chloro-4-[(5-chloro-2,4-dimethoxyphenyl)carbamoyl-sulfanylamino]-2-hydroxyphenyl]acetamide has a molecular weight of 446.31 g/mol, XLogP of 4.56, 5 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-chloro-4-[(5-chloro-2,4-dimethoxyphenyl)carbamoyl-sulfanylamino]-2-hydroxyphenyl]acetamide is sourced from PubChem (CID 57164250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).