N-[4-[[3-chloro-4-(2-hydroxyethoxy)phenyl]carbamoyl-sulfanylamino]phenyl]acetamide

C17H18ClN3O4S — CID 57074482

IUPACN-[4-[[3-chloro-4-(2-hydroxyethoxy)phenyl]carbamoyl-sulfanylamino]phenyl]acetamide
SMILESCC(=O)Nc1ccc(N(S)C(=O)Nc2ccc(OCCO)c(Cl)c2)cc1
InChIInChI=1S/C17H18ClN3O4S/c1-11(23)19-12-2-5-14(6-3-12)21(26)17(24)20-13-4-7-16(15(18)10-13)25-9-8-22/h2-7,10,22,26H,8-9H2,1H3,(H,19,23)(H,20,24)
InChIKeyOUUQSBMNHUFZGX-UHFFFAOYSA-N
MW395.87 g/mol
LogP3.55
Rot. Bonds6

About N-[4-[[3-chloro-4-(2-hydroxyethoxy)phenyl]carbamoyl-sulfanylamino]phenyl]acetamide

N-[4-[[3-chloro-4-(2-hydroxyethoxy)phenyl]carbamoyl-sulfanylamino]phenyl]acetamide (PubChem CID 57074482) has the molecular formula C17H18ClN3O4S and a molecular weight of 395.87 g/mol. Its IUPAC name is N-[4-[[3-chloro-4-(2-hydroxyethoxy)phenyl]carbamoyl-sulfanylamino]phenyl]acetamide.

Molecular Properties

Compound NameN-[4-[[3-chloro-4-(2-hydroxyethoxy)phenyl]carbamoyl-sulfanylamino]phenyl]acetamide
PubChem CID57074482
Molecular FormulaC17H18ClN3O4S
Molecular Weight395.87 g/mol
Exact Mass395.07
IUPAC NameN-[4-[[3-chloro-4-(2-hydroxyethoxy)phenyl]carbamoyl-sulfanylamino]phenyl]acetamide
SMILESCC(=O)Nc1ccc(N(S)C(=O)Nc2ccc(OCCO)c(Cl)c2)cc1
InChIInChI=1S/C17H18ClN3O4S/c1-11(23)19-12-2-5-14(6-3-12)21(26)17(24)20-13-4-7-16(15(18)10-13)25-9-8-22/h2-7,10,22,26H,8-9H2,1H3,(H,19,23)(H,20,24)
InChIKeyOUUQSBMNHUFZGX-UHFFFAOYSA-N
XLogP3.55
TPSA90.90 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.87
LogP ≤ 53.55
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-[4-[[3-chloro-4-(trifluoromethyl)phenyl]carbamoyl-sulfanylamino]phenyl]acetamide
CID 57061867
N-[4-[(3-chlorophenyl)carbamoyl-sulfanylamino]phenyl]acetamide
CID 57262089
N-[4-[(3-chloro-4-methoxy-5-methylphenyl)carbamoyl-sulfanylamino]phenyl]acetamide
CID 56994150
N-[4-[(3-chloro-4-piperidin-1-ylphenyl)carbamoyl-sulfanylamino]phenyl]acetamide
CID 57178259
N-[4-[phenylcarbamoyl(sulfanyl)amino]phenyl]acetamide
CID 57046607
N-[4-[[3-chloro-4-[methyl-(1-methylpiperidin-4-yl)amino]phenyl]carbamoyl-sulfanylamino]phenyl]acetamide
CID 57184489
3-(3-chloro-4-propoxyphenyl)-1-cyclopropyl-1-(2-hydroxyethyl)urea
CID 110896948
3-(3-chloro-4-ethoxyphenyl)-1,1-dimethylurea
CID 19834572
N-[4-[(5-chloro-2-hydroxyphenyl)carbamoyl-sulfanylamino]phenyl]acetamide
CID 57166144
3-[3-chloro-4-(7-phenylheptoxy)phenyl]-1,1-dimethylurea
CID 20566600
3-[3-chloro-4-(2-phenylethoxy)phenyl]-1,1-diethylurea
CID 12942091
N-[4-[(4-acetamidophenyl)carbamoyl-sulfanylamino]-2-chlorophenyl]benzamide
CID 57049260

Frequently Asked Questions

What is the IUPAC name of N-[4-[[3-chloro-4-(2-hydroxyethoxy)phenyl]carbamoyl-sulfanylamino]phenyl]acetamide?
The IUPAC name of N-[4-[[3-chloro-4-(2-hydroxyethoxy)phenyl]carbamoyl-sulfanylamino]phenyl]acetamide (CID 57074482) is N-[4-[[3-chloro-4-(2-hydroxyethoxy)phenyl]carbamoyl-sulfanylamino]phenyl]acetamide.
What is the SMILES notation for N-[4-[[3-chloro-4-(2-hydroxyethoxy)phenyl]carbamoyl-sulfanylamino]phenyl]acetamide?
The canonical SMILES for N-[4-[[3-chloro-4-(2-hydroxyethoxy)phenyl]carbamoyl-sulfanylamino]phenyl]acetamide is CC(=O)Nc1ccc(N(S)C(=O)Nc2ccc(OCCO)c(Cl)c2)cc1.
What is the InChIKey of N-[4-[[3-chloro-4-(2-hydroxyethoxy)phenyl]carbamoyl-sulfanylamino]phenyl]acetamide?
The InChIKey is OUUQSBMNHUFZGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18ClN3O4S/c1-11(23)19-12-2-5-14(6-3-12)21(26)17(24)20-13-4-7-16(15(18)10-13)25-9-8-22/h2-7,10,22,26H,8-9H2,1H3,(H,19,23)(H,20,24).
What are the key properties of N-[4-[[3-chloro-4-(2-hydroxyethoxy)phenyl]carbamoyl-sulfanylamino]phenyl]acetamide?
N-[4-[[3-chloro-4-(2-hydroxyethoxy)phenyl]carbamoyl-sulfanylamino]phenyl]acetamide has a molecular weight of 395.87 g/mol, XLogP of 3.55, 6 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[[3-chloro-4-(2-hydroxyethoxy)phenyl]carbamoyl-sulfanylamino]phenyl]acetamide is sourced from PubChem (CID 57074482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).