2-[[4-(2-amino-2-oxoethyl)sulfanylphenyl]carbamoyl]-3,4,5,6-tetrachlorobenzoic acid

C16H10Cl4N2O4S — CID 22784525

IUPAC2-[[4-(2-amino-2-oxoethyl)sulfanylphenyl]carbamoyl]-3,4,5,6-tetrachlorobenzoic acid
SMILESNC(=O)CSc1ccc(NC(=O)c2c(Cl)c(Cl)c(Cl)c(Cl)c2C(=O)O)cc1
InChIInChI=1S/C16H10Cl4N2O4S/c17-11-9(10(16(25)26)12(18)14(20)13(11)19)15(24)22-6-1-3-7(4-2-6)27-5-8(21)23/h1-4H,5H2,(H2,21,23)(H,22,24)(H,25,26)
InChIKeyNELHFFQIMMGCDP-UHFFFAOYSA-N
MW468.15 g/mol
LogP4.83
Rot. Bonds6

About 2-[[4-(2-amino-2-oxoethyl)sulfanylphenyl]carbamoyl]-3,4,5,6-tetrachlorobenzoic acid

2-[[4-(2-amino-2-oxoethyl)sulfanylphenyl]carbamoyl]-3,4,5,6-tetrachlorobenzoic acid (PubChem CID 22784525) has the molecular formula C16H10Cl4N2O4S and a molecular weight of 468.15 g/mol. Its IUPAC name is 2-[[4-(2-amino-2-oxoethyl)sulfanylphenyl]carbamoyl]-3,4,5,6-tetrachlorobenzoic acid.

Molecular Properties

Compound Name2-[[4-(2-amino-2-oxoethyl)sulfanylphenyl]carbamoyl]-3,4,5,6-tetrachlorobenzoic acid
PubChem CID22784525
Molecular FormulaC16H10Cl4N2O4S
Molecular Weight468.15 g/mol
Exact Mass465.91
IUPAC Name2-[[4-(2-amino-2-oxoethyl)sulfanylphenyl]carbamoyl]-3,4,5,6-tetrachlorobenzoic acid
SMILESNC(=O)CSc1ccc(NC(=O)c2c(Cl)c(Cl)c(Cl)c(Cl)c2C(=O)O)cc1
InChIInChI=1S/C16H10Cl4N2O4S/c17-11-9(10(16(25)26)12(18)14(20)13(11)19)15(24)22-6-1-3-7(4-2-6)27-5-8(21)23/h1-4H,5H2,(H2,21,23)(H,22,24)(H,25,26)
InChIKeyNELHFFQIMMGCDP-UHFFFAOYSA-N
XLogP4.83
TPSA109.49 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.15
LogP ≤ 54.83
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Related Compounds

2,3,4,5-tetrachloro-6-[[4-[2-[(5-methyl-1,3,4-thiadiazol-2-yl)amino]-2-oxoethyl]sulfanylphenyl]carbamoyl]benzoic acid
CID 22784870
2,3,4,5-tetrachloro-6-[[4-[2-(2,3-dimethylanilino)-2-oxoethyl]sulfanylphenyl]carbamoyl]benzoic acid
CID 22785489
2-[[3-[2-(3-carboxy-4-chloroanilino)-2-oxoethyl]sulfanylphenyl]carbamoyl]-3,4,5,6-tetrachlorobenzoic acid
CID 18895956
2-[[3-[2-(4-carbamoylpiperidin-1-yl)-2-oxoethyl]sulfanylphenyl]carbamoyl]-3,4,5,6-tetrachlorobenzoic acid
CID 18894976
2,3,4,5-tetrachloro-6-[[3-[2-(4-nitroanilino)-2-oxoethyl]sulfanylphenyl]carbamoyl]benzoic acid
CID 18895925
2-[[4-(benzenesulfonyl)phenyl]carbamoyl]-3,4,5,6-tetrachlorobenzoic acid
CID 88891408
2,3,4,5-tetrachloro-6-[[4-[1-oxo-1-(N-phenylanilino)butan-2-yl]sulfanylphenyl]carbamoyl]benzoic acid
CID 22784537
2,3,4,5-tetrachloro-6-[[4-[1-oxo-1-(4-sulfamoylanilino)propan-2-yl]sulfanylphenyl]carbamoyl]benzoic acid
CID 22785462
N-[4-(2-amino-2-oxoethyl)sulfanylphenyl]cyclopropanecarboxamide
CID 19317764
2,3,4,5-tetrachloro-6-[[4-[2-oxo-2-(4-phenoxyanilino)-1-phenylethyl]sulfanylphenyl]carbamoyl]benzoic acid
CID 22785593
2,3,4,5-tetrachloro-6-[(3-chlorophenyl)carbamoyl]benzoic acid
CID 5211269
2,3,4,5-tetrachloro-6-[[3-[2-(3-chloro-2-methylanilino)-2-oxoethyl]sulfanylphenyl]carbamoyl]benzoic acid
CID 18895912

Frequently Asked Questions

What is the IUPAC name of 2-[[4-(2-amino-2-oxoethyl)sulfanylphenyl]carbamoyl]-3,4,5,6-tetrachlorobenzoic acid?
The IUPAC name of 2-[[4-(2-amino-2-oxoethyl)sulfanylphenyl]carbamoyl]-3,4,5,6-tetrachlorobenzoic acid (CID 22784525) is 2-[[4-(2-amino-2-oxoethyl)sulfanylphenyl]carbamoyl]-3,4,5,6-tetrachlorobenzoic acid.
What is the SMILES notation for 2-[[4-(2-amino-2-oxoethyl)sulfanylphenyl]carbamoyl]-3,4,5,6-tetrachlorobenzoic acid?
The canonical SMILES for 2-[[4-(2-amino-2-oxoethyl)sulfanylphenyl]carbamoyl]-3,4,5,6-tetrachlorobenzoic acid is NC(=O)CSc1ccc(NC(=O)c2c(Cl)c(Cl)c(Cl)c(Cl)c2C(=O)O)cc1.
What is the InChIKey of 2-[[4-(2-amino-2-oxoethyl)sulfanylphenyl]carbamoyl]-3,4,5,6-tetrachlorobenzoic acid?
The InChIKey is NELHFFQIMMGCDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H10Cl4N2O4S/c17-11-9(10(16(25)26)12(18)14(20)13(11)19)15(24)22-6-1-3-7(4-2-6)27-5-8(21)23/h1-4H,5H2,(H2,21,23)(H,22,24)(H,25,26).
What are the key properties of 2-[[4-(2-amino-2-oxoethyl)sulfanylphenyl]carbamoyl]-3,4,5,6-tetrachlorobenzoic acid?
2-[[4-(2-amino-2-oxoethyl)sulfanylphenyl]carbamoyl]-3,4,5,6-tetrachlorobenzoic acid has a molecular weight of 468.15 g/mol, XLogP of 4.83, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(2-amino-2-oxoethyl)sulfanylphenyl]carbamoyl]-3,4,5,6-tetrachlorobenzoic acid is sourced from PubChem (CID 22784525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).