(1S,2S,3R,4S)-3-[[4-[(3,5-dichlorophenyl)sulfamoyl]phenyl]carbamoyl]-7-propan-2-ylidenebicyclo[2.2.1]heptane-2-carboxylic acid

C24H24Cl2N2O5S — CID 98299553

About (1S,2S,3R,4S)-3-[[4-[(3,5-dichlorophenyl)sulfamoyl]phenyl]carbamoyl]-7-propan-2-ylidenebicyclo[2.2.1]heptane-2-carboxylic acid

(1S,2S,3R,4S)-3-[[4-[(3,5-dichlorophenyl)sulfamoyl]phenyl]carbamoyl]-7-propan-2-ylidenebicyclo[2.2.1]heptane-2-carboxylic acid (PubChem CID 98299553) has the molecular formula C24H24Cl2N2O5S and a molecular weight of 523.44 g/mol. Its IUPAC name is (1S,2S,3R,4S)-3-[[4-[(3,5-dichlorophenyl)sulfamoyl]phenyl]carbamoyl]-7-propan-2-ylidenebicyclo[2.2.1]heptane-2-carboxylic acid.

Molecular Properties

• Compound Name: (1S,2S,3R,4S)-3-[[4-[(3,5-dichlorophenyl)sulfamoyl]phenyl]carbamoyl]-7-propan-2-ylidenebicyclo[2.2.1]heptane-2-carboxylic acid
• PubChem CID: 98299553
• Molecular Formula: C24H24Cl2N2O5S
• Molecular Weight: 523.44 g/mol
• Exact Mass: 522.08
• IUPAC Name: (1S,2S,3R,4S)-3-[[4-[(3,5-dichlorophenyl)sulfamoyl]phenyl]carbamoyl]-7-propan-2-ylidenebicyclo[2.2.1]heptane-2-carboxylic acid
• SMILES: CC(C)=C1[C@H]2CC[C@H]1[C@@H](C(=O)Nc1ccc(S(=O)(=O)Nc3cc(Cl)cc(Cl)c3)cc1)[C@H]2C(=O)O
• InChI: InChI=1S/C24H24Cl2N2O5S/c1-12(2)20-18-7-8-19(20)22(24(30)31)21(18)23(29)27-15-3-5-17(6-4-15)34(32,33)28-16-10-13(25)9-14(26)11-16/h3-6,9-11,18-19,21-22,28H,7-8H2,1-2H3,(H,27,29)(H,30,31)/t18-,19-,21-,22+/m1/s1
• InChIKey: KRTOWQRBZPPUDW-CZAYHTPWSA-N
• XLogP: 5.43
• TPSA: 112.57 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	523.44
LogP ≤ 5	5.43
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (1S,2S,3R,4S)-3-[[4-[(3,5-dichlorophenyl)sulfamoyl]phenyl]carbamoyl]-7-propan-2-ylidenebicyclo[2.2.1]heptane-2-carboxylic acid?

The IUPAC name of (1S,2S,3R,4S)-3-[[4-[(3,5-dichlorophenyl)sulfamoyl]phenyl]carbamoyl]-7-propan-2-ylidenebicyclo[2.2.1]heptane-2-carboxylic acid (CID 98299553) is (1S,2S,3R,4S)-3-[[4-[(3,5-dichlorophenyl)sulfamoyl]phenyl]carbamoyl]-7-propan-2-ylidenebicyclo[2.2.1]heptane-2-carboxylic acid.

What is the SMILES notation for (1S,2S,3R,4S)-3-[[4-[(3,5-dichlorophenyl)sulfamoyl]phenyl]carbamoyl]-7-propan-2-ylidenebicyclo[2.2.1]heptane-2-carboxylic acid?

The canonical SMILES for (1S,2S,3R,4S)-3-[[4-[(3,5-dichlorophenyl)sulfamoyl]phenyl]carbamoyl]-7-propan-2-ylidenebicyclo[2.2.1]heptane-2-carboxylic acid is CC(C)=C1[C@H]2CC[C@H]1[C@@H](C(=O)Nc1ccc(S(=O)(=O)Nc3cc(Cl)cc(Cl)c3)cc1)[C@H]2C(=O)O.

What is the InChIKey of (1S,2S,3R,4S)-3-[[4-[(3,5-dichlorophenyl)sulfamoyl]phenyl]carbamoyl]-7-propan-2-ylidenebicyclo[2.2.1]heptane-2-carboxylic acid?

The InChIKey is KRTOWQRBZPPUDW-CZAYHTPWSA-N. The full InChI is InChI=1S/C24H24Cl2N2O5S/c1-12(2)20-18-7-8-19(20)22(24(30)31)21(18)23(29)27-15-3-5-17(6-4-15)34(32,33)28-16-10-13(25)9-14(26)11-16/h3-6,9-11,18-19,21-22,28H,7-8H2,1-2H3,(H,27,29)(H,30,31)/t18-,19-,21-,22+/m1/s1.

What are the key properties of (1S,2S,3R,4S)-3-[[4-[(3,5-dichlorophenyl)sulfamoyl]phenyl]carbamoyl]-7-propan-2-ylidenebicyclo[2.2.1]heptane-2-carboxylic acid?

(1S,2S,3R,4S)-3-[[4-[(3,5-dichlorophenyl)sulfamoyl]phenyl]carbamoyl]-7-propan-2-ylidenebicyclo[2.2.1]heptane-2-carboxylic acid has a molecular weight of 523.44 g/mol, XLogP of 5.43, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (1S,2S,3R,4S)-3-[[4-[(3,5-dichlorophenyl)sulfamoyl]phenyl]carbamoyl]-7-propan-2-ylidenebicyclo[2.2.1]heptane-2-carboxylic acid is sourced from PubChem (CID 98299553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).