2,2-dichloro-N,N-bis(prop-2-enyl)acetamide;2-[(4,6-dimethoxypyrimidin-2-yl)carbamoylsulfamoyl]-4-(methanesulfonamidomethyl)benzoic acid

C24H30Cl2N6O10S2 — CID 67383891

IUPAC2,2-dichloro-N,N-bis(prop-2-enyl)acetamide;2-[(4,6-dimethoxypyrimidin-2-yl)carbamoylsulfamoyl]-4-(methanesulfonamidomethyl)benzoic acid
SMILESC=CCN(CC=C)C(=O)C(Cl)Cl.COc1cc(OC)nc(NC(=O)NS(=O)(=O)c2cc(CNS(C)(=O)=O)ccc2C(=O)O)n1
InChIInChI=1S/C16H19N5O9S2.C8H11Cl2NO/c1-29-12-7-13(30-2)19-15(18-12)20-16(24)21-32(27,28)11-6-9(8-17-31(3,25)26)4-5-10(11)14(22)23;1-3-5-11(6-4-2)8(12)7(9)10/h4-7,17H,8H2,1-3H3,(H,22,23)(H2,18,19,20,21,24);3-4,7H,1-2,5-6H2
InChIKeyZWUQZEWGXPZEBX-UHFFFAOYSA-N
MW697.58 g/mol
LogP1.74
Rot. Bonds14

About 2,2-dichloro-N,N-bis(prop-2-enyl)acetamide;2-[(4,6-dimethoxypyrimidin-2-yl)carbamoylsulfamoyl]-4-(methanesulfonamidomethyl)benzoic acid

2,2-dichloro-N,N-bis(prop-2-enyl)acetamide;2-[(4,6-dimethoxypyrimidin-2-yl)carbamoylsulfamoyl]-4-(methanesulfonamidomethyl)benzoic acid (PubChem CID 67383891) has the molecular formula C24H30Cl2N6O10S2 and a molecular weight of 697.58 g/mol. Its IUPAC name is 2,2-dichloro-N,N-bis(prop-2-enyl)acetamide;2-[(4,6-dimethoxypyrimidin-2-yl)carbamoylsulfamoyl]-4-(methanesulfonamidomethyl)benzoic acid.

Molecular Properties

Compound Name2,2-dichloro-N,N-bis(prop-2-enyl)acetamide;2-[(4,6-dimethoxypyrimidin-2-yl)carbamoylsulfamoyl]-4-(methanesulfonamidomethyl)benzoic acid
PubChem CID67383891
Molecular FormulaC24H30Cl2N6O10S2
Molecular Weight697.58 g/mol
Exact Mass696.08
IUPAC Name2,2-dichloro-N,N-bis(prop-2-enyl)acetamide;2-[(4,6-dimethoxypyrimidin-2-yl)carbamoylsulfamoyl]-4-(methanesulfonamidomethyl)benzoic acid
SMILESC=CCN(CC=C)C(=O)C(Cl)Cl.COc1cc(OC)nc(NC(=O)NS(=O)(=O)c2cc(CNS(C)(=O)=O)ccc2C(=O)O)n1
InChIInChI=1S/C16H19N5O9S2.C8H11Cl2NO/c1-29-12-7-13(30-2)19-15(18-12)20-16(24)21-32(27,28)11-6-9(8-17-31(3,25)26)4-5-10(11)14(22)23;1-3-5-11(6-4-2)8(12)7(9)10/h4-7,17H,8H2,1-3H3,(H,22,23)(H2,18,19,20,21,24);3-4,7H,1-2,5-6H2
InChIKeyZWUQZEWGXPZEBX-UHFFFAOYSA-N
XLogP1.74
TPSA223.29 Ų
H-Bond Donors4
H-Bond Acceptors11
Rotatable Bonds14
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500697.58
LogP ≤ 51.74
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze 2,2-dichloro-N,N-bis(prop-2-enyl)acetamide;2-[(4,6-dimethoxypyrimidin-2-yl)carbamoylsulfamoyl]-4-(methanesulfonamidomethyl)benzoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2,2-dichloro-N,N-bis(prop-2-enyl)acetamide;2-[(4,6-dimethoxypyrimidin-2-yl)carbamoylsulfamoyl]-4-(methanesulfonamidomethyl)benzoic acid?
The IUPAC name of 2,2-dichloro-N,N-bis(prop-2-enyl)acetamide;2-[(4,6-dimethoxypyrimidin-2-yl)carbamoylsulfamoyl]-4-(methanesulfonamidomethyl)benzoic acid (CID 67383891) is 2,2-dichloro-N,N-bis(prop-2-enyl)acetamide;2-[(4,6-dimethoxypyrimidin-2-yl)carbamoylsulfamoyl]-4-(methanesulfonamidomethyl)benzoic acid.
What is the SMILES notation for 2,2-dichloro-N,N-bis(prop-2-enyl)acetamide;2-[(4,6-dimethoxypyrimidin-2-yl)carbamoylsulfamoyl]-4-(methanesulfonamidomethyl)benzoic acid?
The canonical SMILES for 2,2-dichloro-N,N-bis(prop-2-enyl)acetamide;2-[(4,6-dimethoxypyrimidin-2-yl)carbamoylsulfamoyl]-4-(methanesulfonamidomethyl)benzoic acid is C=CCN(CC=C)C(=O)C(Cl)Cl.COc1cc(OC)nc(NC(=O)NS(=O)(=O)c2cc(CNS(C)(=O)=O)ccc2C(=O)O)n1.
What is the InChIKey of 2,2-dichloro-N,N-bis(prop-2-enyl)acetamide;2-[(4,6-dimethoxypyrimidin-2-yl)carbamoylsulfamoyl]-4-(methanesulfonamidomethyl)benzoic acid?
The InChIKey is ZWUQZEWGXPZEBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19N5O9S2.C8H11Cl2NO/c1-29-12-7-13(30-2)19-15(18-12)20-16(24)21-32(27,28)11-6-9(8-17-31(3,25)26)4-5-10(11)14(22)23;1-3-5-11(6-4-2)8(12)7(9)10/h4-7,17H,8H2,1-3H3,(H,22,23)(H2,18,19,20,21,24);3-4,7H,1-2,5-6H2.
What are the key properties of 2,2-dichloro-N,N-bis(prop-2-enyl)acetamide;2-[(4,6-dimethoxypyrimidin-2-yl)carbamoylsulfamoyl]-4-(methanesulfonamidomethyl)benzoic acid?
2,2-dichloro-N,N-bis(prop-2-enyl)acetamide;2-[(4,6-dimethoxypyrimidin-2-yl)carbamoylsulfamoyl]-4-(methanesulfonamidomethyl)benzoic acid has a molecular weight of 697.58 g/mol, XLogP of 1.74, 14 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dichloro-N,N-bis(prop-2-enyl)acetamide;2-[(4,6-dimethoxypyrimidin-2-yl)carbamoylsulfamoyl]-4-(methanesulfonamidomethyl)benzoic acid is sourced from PubChem (CID 67383891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).