N-[4-[(4-acetamidophenyl)carbamoyl-sulfanylamino]-2-chlorophenyl]-2-thiomorpholin-4-ylacetamide

C21H24ClN5O3S2 — CID 57102273

IUPACN-[4-[(4-acetamidophenyl)carbamoyl-sulfanylamino]-2-chlorophenyl]-2-thiomorpholin-4-ylacetamide
SMILESCC(=O)Nc1ccc(NC(=O)N(S)c2ccc(NC(=O)CN3CCSCC3)c(Cl)c2)cc1
InChIInChI=1S/C21H24ClN5O3S2/c1-14(28)23-15-2-4-16(5-3-15)24-21(30)27(31)17-6-7-19(18(22)12-17)25-20(29)13-26-8-10-32-11-9-26/h2-7,12,31H,8-11,13H2,1H3,(H,23,28)(H,24,30)(H,25,29)
InChIKeyCJZKSMPXEDRGEA-UHFFFAOYSA-N
MW494.04 g/mol
LogP4.17
Rot. Bonds6

About N-[4-[(4-acetamidophenyl)carbamoyl-sulfanylamino]-2-chlorophenyl]-2-thiomorpholin-4-ylacetamide

N-[4-[(4-acetamidophenyl)carbamoyl-sulfanylamino]-2-chlorophenyl]-2-thiomorpholin-4-ylacetamide (PubChem CID 57102273) has the molecular formula C21H24ClN5O3S2 and a molecular weight of 494.04 g/mol. Its IUPAC name is N-[4-[(4-acetamidophenyl)carbamoyl-sulfanylamino]-2-chlorophenyl]-2-thiomorpholin-4-ylacetamide.

Molecular Properties

Compound NameN-[4-[(4-acetamidophenyl)carbamoyl-sulfanylamino]-2-chlorophenyl]-2-thiomorpholin-4-ylacetamide
PubChem CID57102273
Molecular FormulaC21H24ClN5O3S2
Molecular Weight494.04 g/mol
Exact Mass493.10
IUPAC NameN-[4-[(4-acetamidophenyl)carbamoyl-sulfanylamino]-2-chlorophenyl]-2-thiomorpholin-4-ylacetamide
SMILESCC(=O)Nc1ccc(NC(=O)N(S)c2ccc(NC(=O)CN3CCSCC3)c(Cl)c2)cc1
InChIInChI=1S/C21H24ClN5O3S2/c1-14(28)23-15-2-4-16(5-3-15)24-21(30)27(31)17-6-7-19(18(22)12-17)25-20(29)13-26-8-10-32-11-9-26/h2-7,12,31H,8-11,13H2,1H3,(H,23,28)(H,24,30)(H,25,29)
InChIKeyCJZKSMPXEDRGEA-UHFFFAOYSA-N
XLogP4.17
TPSA93.78 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.04
LogP ≤ 54.17
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-[4-[(4-acetamidophenyl)carbamoyl-sulfanylamino]-2-chlorophenyl]benzamide
CID 57049260
N-[4-[(3-chloro-4-piperidin-1-ylphenyl)carbamoyl-sulfanylamino]phenyl]acetamide
CID 57178259
N-(3-amino-4-chlorophenyl)-2-thiomorpholin-4-ylacetamide
CID 28786787
2-(4-acetylpiperazin-1-yl)-N-(4-bromo-2-chlorophenyl)acetamide
CID 24564935
N-(4-bromo-2-chlorophenyl)-2-(4-ethylpiperazin-1-yl)acetamide
CID 6469594
bis(2-thiomorpholin-4-yl-N-[6-[(2-thiomorpholin-4-ylacetyl)amino]acridin-3-yl]acetamide);hydrate
CID 88824310
methyl 4-[2-(2,4-dichloroanilino)-2-oxoethyl]piperazine-1-carboxylate
CID 78900235
N-[4-[(5-chloro-2-hydroxyphenyl)carbamoyl-sulfanylamino]phenyl]acetamide
CID 57166144
N-[4-[[3-chloro-4-(2-hydroxyethoxy)phenyl]carbamoyl-sulfanylamino]phenyl]acetamide
CID 57074482
N-[4-[(3-chloro-4-methoxy-5-methylphenyl)carbamoyl-sulfanylamino]phenyl]acetamide
CID 56994150
2-(1,4-diazepan-1-yl)-N-(2,4-dichlorophenyl)acetamide
CID 55122695
N-(4-bromo-2-chlorophenyl)-2-(4-methylpiperidin-1-yl)acetamide
CID 22197692

Frequently Asked Questions

What is the IUPAC name of N-[4-[(4-acetamidophenyl)carbamoyl-sulfanylamino]-2-chlorophenyl]-2-thiomorpholin-4-ylacetamide?
The IUPAC name of N-[4-[(4-acetamidophenyl)carbamoyl-sulfanylamino]-2-chlorophenyl]-2-thiomorpholin-4-ylacetamide (CID 57102273) is N-[4-[(4-acetamidophenyl)carbamoyl-sulfanylamino]-2-chlorophenyl]-2-thiomorpholin-4-ylacetamide.
What is the SMILES notation for N-[4-[(4-acetamidophenyl)carbamoyl-sulfanylamino]-2-chlorophenyl]-2-thiomorpholin-4-ylacetamide?
The canonical SMILES for N-[4-[(4-acetamidophenyl)carbamoyl-sulfanylamino]-2-chlorophenyl]-2-thiomorpholin-4-ylacetamide is CC(=O)Nc1ccc(NC(=O)N(S)c2ccc(NC(=O)CN3CCSCC3)c(Cl)c2)cc1.
What is the InChIKey of N-[4-[(4-acetamidophenyl)carbamoyl-sulfanylamino]-2-chlorophenyl]-2-thiomorpholin-4-ylacetamide?
The InChIKey is CJZKSMPXEDRGEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24ClN5O3S2/c1-14(28)23-15-2-4-16(5-3-15)24-21(30)27(31)17-6-7-19(18(22)12-17)25-20(29)13-26-8-10-32-11-9-26/h2-7,12,31H,8-11,13H2,1H3,(H,23,28)(H,24,30)(H,25,29).
What are the key properties of N-[4-[(4-acetamidophenyl)carbamoyl-sulfanylamino]-2-chlorophenyl]-2-thiomorpholin-4-ylacetamide?
N-[4-[(4-acetamidophenyl)carbamoyl-sulfanylamino]-2-chlorophenyl]-2-thiomorpholin-4-ylacetamide has a molecular weight of 494.04 g/mol, XLogP of 4.17, 6 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[(4-acetamidophenyl)carbamoyl-sulfanylamino]-2-chlorophenyl]-2-thiomorpholin-4-ylacetamide is sourced from PubChem (CID 57102273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).