1-[(7R)-2-(4-chlorophenyl)sulfonyl-2-azaspiro[3.3]heptan-7-yl]-3-[(2,4-dichlorophenyl)methyl]urea

C20H20Cl3N3O3S — CID 71555124

IUPAC1-[(7R)-2-(4-chlorophenyl)sulfonyl-2-azaspiro[3.3]heptan-7-yl]-3-[(2,4-dichlorophenyl)methyl]urea
SMILESO=C(NCc1ccc(Cl)cc1Cl)N[C@@H]1CCC12CN(S(=O)(=O)c1ccc(Cl)cc1)C2
InChIInChI=1S/C20H20Cl3N3O3S/c21-14-3-5-16(6-4-14)30(28,29)26-11-20(12-26)8-7-18(20)25-19(27)24-10-13-1-2-15(22)9-17(13)23/h1-6,9,18H,7-8,10-12H2,(H2,24,25,27)/t18-/m1/s1
InChIKeyRECRXPHYIZBILG-GOSISDBHSA-N
MW488.82 g/mol
LogP4.30
Rot. Bonds5

About 1-[(7R)-2-(4-chlorophenyl)sulfonyl-2-azaspiro[3.3]heptan-7-yl]-3-[(2,4-dichlorophenyl)methyl]urea

1-[(7R)-2-(4-chlorophenyl)sulfonyl-2-azaspiro[3.3]heptan-7-yl]-3-[(2,4-dichlorophenyl)methyl]urea (PubChem CID 71555124) has the molecular formula C20H20Cl3N3O3S and a molecular weight of 488.82 g/mol. Its IUPAC name is 1-[(7R)-2-(4-chlorophenyl)sulfonyl-2-azaspiro[3.3]heptan-7-yl]-3-[(2,4-dichlorophenyl)methyl]urea.

Molecular Properties

Compound Name1-[(7R)-2-(4-chlorophenyl)sulfonyl-2-azaspiro[3.3]heptan-7-yl]-3-[(2,4-dichlorophenyl)methyl]urea
PubChem CID71555124
Molecular FormulaC20H20Cl3N3O3S
Molecular Weight488.82 g/mol
Exact Mass487.03
IUPAC Name1-[(7R)-2-(4-chlorophenyl)sulfonyl-2-azaspiro[3.3]heptan-7-yl]-3-[(2,4-dichlorophenyl)methyl]urea
SMILESO=C(NCc1ccc(Cl)cc1Cl)N[C@@H]1CCC12CN(S(=O)(=O)c1ccc(Cl)cc1)C2
InChIInChI=1S/C20H20Cl3N3O3S/c21-14-3-5-16(6-4-14)30(28,29)26-11-20(12-26)8-7-18(20)25-19(27)24-10-13-1-2-15(22)9-17(13)23/h1-6,9,18H,7-8,10-12H2,(H2,24,25,27)/t18-/m1/s1
InChIKeyRECRXPHYIZBILG-GOSISDBHSA-N
XLogP4.30
TPSA78.51 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.82
LogP ≤ 54.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[(7R)-2-(4-chlorophenyl)sulfonyl-2-azaspiro[3.3]heptan-7-yl]-3-[(2,4-dichlorophenyl)methyl]urea?
The IUPAC name of 1-[(7R)-2-(4-chlorophenyl)sulfonyl-2-azaspiro[3.3]heptan-7-yl]-3-[(2,4-dichlorophenyl)methyl]urea (CID 71555124) is 1-[(7R)-2-(4-chlorophenyl)sulfonyl-2-azaspiro[3.3]heptan-7-yl]-3-[(2,4-dichlorophenyl)methyl]urea.
What is the SMILES notation for 1-[(7R)-2-(4-chlorophenyl)sulfonyl-2-azaspiro[3.3]heptan-7-yl]-3-[(2,4-dichlorophenyl)methyl]urea?
The canonical SMILES for 1-[(7R)-2-(4-chlorophenyl)sulfonyl-2-azaspiro[3.3]heptan-7-yl]-3-[(2,4-dichlorophenyl)methyl]urea is O=C(NCc1ccc(Cl)cc1Cl)N[C@@H]1CCC12CN(S(=O)(=O)c1ccc(Cl)cc1)C2.
What is the InChIKey of 1-[(7R)-2-(4-chlorophenyl)sulfonyl-2-azaspiro[3.3]heptan-7-yl]-3-[(2,4-dichlorophenyl)methyl]urea?
The InChIKey is RECRXPHYIZBILG-GOSISDBHSA-N. The full InChI is InChI=1S/C20H20Cl3N3O3S/c21-14-3-5-16(6-4-14)30(28,29)26-11-20(12-26)8-7-18(20)25-19(27)24-10-13-1-2-15(22)9-17(13)23/h1-6,9,18H,7-8,10-12H2,(H2,24,25,27)/t18-/m1/s1.
What are the key properties of 1-[(7R)-2-(4-chlorophenyl)sulfonyl-2-azaspiro[3.3]heptan-7-yl]-3-[(2,4-dichlorophenyl)methyl]urea?
1-[(7R)-2-(4-chlorophenyl)sulfonyl-2-azaspiro[3.3]heptan-7-yl]-3-[(2,4-dichlorophenyl)methyl]urea has a molecular weight of 488.82 g/mol, XLogP of 4.30, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(7R)-2-(4-chlorophenyl)sulfonyl-2-azaspiro[3.3]heptan-7-yl]-3-[(2,4-dichlorophenyl)methyl]urea is sourced from PubChem (CID 71555124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).