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

C20H20Cl3N3O3S — CID 71555125

IUPAC1-[(7S)-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-/m0/s1
InChIKeyRECRXPHYIZBILG-SFHVURJKSA-N
MW488.82 g/mol
LogP4.30
Rot. Bonds5

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

1-[(7S)-2-(4-chlorophenyl)sulfonyl-2-azaspiro[3.3]heptan-7-yl]-3-[(2,4-dichlorophenyl)methyl]urea (PubChem CID 71555125) has the molecular formula C20H20Cl3N3O3S and a molecular weight of 488.82 g/mol. Its IUPAC name is 1-[(7S)-2-(4-chlorophenyl)sulfonyl-2-azaspiro[3.3]heptan-7-yl]-3-[(2,4-dichlorophenyl)methyl]urea.

Molecular Properties

Compound Name1-[(7S)-2-(4-chlorophenyl)sulfonyl-2-azaspiro[3.3]heptan-7-yl]-3-[(2,4-dichlorophenyl)methyl]urea
PubChem CID71555125
Molecular FormulaC20H20Cl3N3O3S
Molecular Weight488.82 g/mol
Exact Mass487.03
IUPAC Name1-[(7S)-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-/m0/s1
InChIKeyRECRXPHYIZBILG-SFHVURJKSA-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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Related Compounds

3-(2,4-dichlorophenyl)-N-[(7S)-2-(2,4-dichlorophenyl)sulfonyl-2-azaspiro[3.3]heptan-7-yl]propanamide
CID 159271106
1-(3-chloro-4-methoxyphenyl)sulfonyl-N-[(2,4-dichlorophenyl)methyl]piperidine-4-carboxamide
CID 126363982
N-[(2,4-dichlorophenyl)methyl]-1-(4-fluorophenyl)sulfonyl-1,6-diazaspiro[3.3]heptane-6-carboxamide
CID 71554976
1-(4-chlorophenyl)-3-[(4-pyrrolidin-1-ylsulfonylphenyl)methyl]urea
CID 108782077
1-[(2,4-dichlorophenyl)methyl]-3-[1-(2-methylpropyl)piperidin-4-yl]urea
CID 51117380
N-[(2,4-dichlorophenyl)methyl]-1,1-dioxothiolane-3-carboxamide
CID 84925742
N-[(2,4-dichlorophenyl)methyl]-1-propan-2-ylsulfonylpiperidine-4-carboxamide
CID 44591952
1-[4-[4-(aminomethyl)piperidin-1-yl]sulfonylphenyl]-3-[(2,5-difluorophenyl)methyl]urea
CID 18678572
1-(4-chloro-2,5-dimethylphenyl)sulfonyl-N-[(2,4-dichlorophenyl)methyl]piperidine-4-carboxamide
CID 44591948
N-[(2,4-dichlorophenyl)methyl]carbamoyl bromide
CID 115193657
2-[1-(4-chlorophenyl)sulfonylpiperidin-4-yl]-N-cyclopropylacetamide
CID 46294933
(2R)-N-[(2-chlorophenyl)methyl]-1-(4-chlorophenyl)sulfonylpyrrolidine-2-carboxamide
CID 1084851

Frequently Asked Questions

What is the IUPAC name of 1-[(7S)-2-(4-chlorophenyl)sulfonyl-2-azaspiro[3.3]heptan-7-yl]-3-[(2,4-dichlorophenyl)methyl]urea?
The IUPAC name of 1-[(7S)-2-(4-chlorophenyl)sulfonyl-2-azaspiro[3.3]heptan-7-yl]-3-[(2,4-dichlorophenyl)methyl]urea (CID 71555125) is 1-[(7S)-2-(4-chlorophenyl)sulfonyl-2-azaspiro[3.3]heptan-7-yl]-3-[(2,4-dichlorophenyl)methyl]urea.
What is the SMILES notation for 1-[(7S)-2-(4-chlorophenyl)sulfonyl-2-azaspiro[3.3]heptan-7-yl]-3-[(2,4-dichlorophenyl)methyl]urea?
The canonical SMILES for 1-[(7S)-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-[(7S)-2-(4-chlorophenyl)sulfonyl-2-azaspiro[3.3]heptan-7-yl]-3-[(2,4-dichlorophenyl)methyl]urea?
The InChIKey is RECRXPHYIZBILG-SFHVURJKSA-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-/m0/s1.
What are the key properties of 1-[(7S)-2-(4-chlorophenyl)sulfonyl-2-azaspiro[3.3]heptan-7-yl]-3-[(2,4-dichlorophenyl)methyl]urea?
1-[(7S)-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-[(7S)-2-(4-chlorophenyl)sulfonyl-2-azaspiro[3.3]heptan-7-yl]-3-[(2,4-dichlorophenyl)methyl]urea is sourced from PubChem (CID 71555125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).