carbamoyl 3-[[2-methylpropyl-[2-oxo-2-(4-phenyl-3-sulfamoylanilino)acetyl]amino]methyl]-2-(2,2,2-trichloroethyl)benzenecarboximidate

C29H30Cl3N5O6S — CID 142178079

IUPACcarbamoyl 3-[[2-methylpropyl-[2-oxo-2-(4-phenyl-3-sulfamoylanilino)acetyl]amino]methyl]-2-(2,2,2-trichloroethyl)benzenecarboximidate
SMILES[H]/N=C(\OC(N)=O)c1cccc(CN(CC(C)C)C(=O)C(=O)Nc2ccc(-c3ccccc3)c(S(N)(=O)=O)c2)c1CC(Cl)(Cl)Cl
InChIInChI=1S/C29H30Cl3N5O6S/c1-17(2)15-37(16-19-9-6-10-22(25(33)43-28(34)40)23(19)14-29(30,31)32)27(39)26(38)36-20-11-12-21(18-7-4-3-5-8-18)24(13-20)44(35,41)42/h3-13,17,33H,14-16H2,1-2H3,(H2,34,40)(H,36,38)(H2,35,41,42)/b33-25-
InChIKeyKUTYZAYKEVLWLZ-IVQJCJPDSA-N
MW683.01 g/mol
LogP4.96
Rot. Bonds9

About carbamoyl 3-[[2-methylpropyl-[2-oxo-2-(4-phenyl-3-sulfamoylanilino)acetyl]amino]methyl]-2-(2,2,2-trichloroethyl)benzenecarboximidate

carbamoyl 3-[[2-methylpropyl-[2-oxo-2-(4-phenyl-3-sulfamoylanilino)acetyl]amino]methyl]-2-(2,2,2-trichloroethyl)benzenecarboximidate (PubChem CID 142178079) has the molecular formula C29H30Cl3N5O6S and a molecular weight of 683.01 g/mol. Its IUPAC name is carbamoyl 3-[[2-methylpropyl-[2-oxo-2-(4-phenyl-3-sulfamoylanilino)acetyl]amino]methyl]-2-(2,2,2-trichloroethyl)benzenecarboximidate.

Molecular Properties

Compound Namecarbamoyl 3-[[2-methylpropyl-[2-oxo-2-(4-phenyl-3-sulfamoylanilino)acetyl]amino]methyl]-2-(2,2,2-trichloroethyl)benzenecarboximidate
PubChem CID142178079
Molecular FormulaC29H30Cl3N5O6S
Molecular Weight683.01 g/mol
Exact Mass681.10
IUPAC Namecarbamoyl 3-[[2-methylpropyl-[2-oxo-2-(4-phenyl-3-sulfamoylanilino)acetyl]amino]methyl]-2-(2,2,2-trichloroethyl)benzenecarboximidate
SMILES[H]/N=C(\OC(N)=O)c1cccc(CN(CC(C)C)C(=O)C(=O)Nc2ccc(-c3ccccc3)c(S(N)(=O)=O)c2)c1CC(Cl)(Cl)Cl
InChIInChI=1S/C29H30Cl3N5O6S/c1-17(2)15-37(16-19-9-6-10-22(25(33)43-28(34)40)23(19)14-29(30,31)32)27(39)26(38)36-20-11-12-21(18-7-4-3-5-8-18)24(13-20)44(35,41)42/h3-13,17,33H,14-16H2,1-2H3,(H2,34,40)(H,36,38)(H2,35,41,42)/b33-25-
InChIKeyKUTYZAYKEVLWLZ-IVQJCJPDSA-N
XLogP4.96
TPSA185.74 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500683.01
LogP ≤ 54.96
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of carbamoyl 3-[[2-methylpropyl-[2-oxo-2-(4-phenyl-3-sulfamoylanilino)acetyl]amino]methyl]-2-(2,2,2-trichloroethyl)benzenecarboximidate?
The IUPAC name of carbamoyl 3-[[2-methylpropyl-[2-oxo-2-(4-phenyl-3-sulfamoylanilino)acetyl]amino]methyl]-2-(2,2,2-trichloroethyl)benzenecarboximidate (CID 142178079) is carbamoyl 3-[[2-methylpropyl-[2-oxo-2-(4-phenyl-3-sulfamoylanilino)acetyl]amino]methyl]-2-(2,2,2-trichloroethyl)benzenecarboximidate.
What is the SMILES notation for carbamoyl 3-[[2-methylpropyl-[2-oxo-2-(4-phenyl-3-sulfamoylanilino)acetyl]amino]methyl]-2-(2,2,2-trichloroethyl)benzenecarboximidate?
The canonical SMILES for carbamoyl 3-[[2-methylpropyl-[2-oxo-2-(4-phenyl-3-sulfamoylanilino)acetyl]amino]methyl]-2-(2,2,2-trichloroethyl)benzenecarboximidate is [H]/N=C(\OC(N)=O)c1cccc(CN(CC(C)C)C(=O)C(=O)Nc2ccc(-c3ccccc3)c(S(N)(=O)=O)c2)c1CC(Cl)(Cl)Cl.
What is the InChIKey of carbamoyl 3-[[2-methylpropyl-[2-oxo-2-(4-phenyl-3-sulfamoylanilino)acetyl]amino]methyl]-2-(2,2,2-trichloroethyl)benzenecarboximidate?
The InChIKey is KUTYZAYKEVLWLZ-IVQJCJPDSA-N. The full InChI is InChI=1S/C29H30Cl3N5O6S/c1-17(2)15-37(16-19-9-6-10-22(25(33)43-28(34)40)23(19)14-29(30,31)32)27(39)26(38)36-20-11-12-21(18-7-4-3-5-8-18)24(13-20)44(35,41)42/h3-13,17,33H,14-16H2,1-2H3,(H2,34,40)(H,36,38)(H2,35,41,42)/b33-25-.
What are the key properties of carbamoyl 3-[[2-methylpropyl-[2-oxo-2-(4-phenyl-3-sulfamoylanilino)acetyl]amino]methyl]-2-(2,2,2-trichloroethyl)benzenecarboximidate?
carbamoyl 3-[[2-methylpropyl-[2-oxo-2-(4-phenyl-3-sulfamoylanilino)acetyl]amino]methyl]-2-(2,2,2-trichloroethyl)benzenecarboximidate has a molecular weight of 683.01 g/mol, XLogP of 4.96, 9 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for carbamoyl 3-[[2-methylpropyl-[2-oxo-2-(4-phenyl-3-sulfamoylanilino)acetyl]amino]methyl]-2-(2,2,2-trichloroethyl)benzenecarboximidate is sourced from PubChem (CID 142178079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).