9-(4-tert-butylphenyl)sulfonyl-N-[(2-chlorophenyl)methyl]-1,4,9-triazaspiro[5.5]undec-4-en-5-amine

C25H33ClN4O2S — CID 53120429

IUPAC9-(4-tert-butylphenyl)sulfonyl-N-[(2-chlorophenyl)methyl]-1,4,9-triazaspiro[5.5]undec-4-en-5-amine
SMILESCC(C)(C)c1ccc(S(=O)(=O)N2CCC3(CC2)NCCN=C3NCc2ccccc2Cl)cc1
InChIInChI=1S/C25H33ClN4O2S/c1-24(2,3)20-8-10-21(11-9-20)33(31,32)30-16-12-25(13-17-30)23(27-14-15-29-25)28-18-19-6-4-5-7-22(19)26/h4-11,29H,12-18H2,1-3H3,(H,27,28)
InChIKeyHWSXPRQTWUCRET-UHFFFAOYSA-N
MW489.09 g/mol
LogP3.95
Rot. Bonds4

About 9-(4-tert-butylphenyl)sulfonyl-N-[(2-chlorophenyl)methyl]-1,4,9-triazaspiro[5.5]undec-4-en-5-amine

9-(4-tert-butylphenyl)sulfonyl-N-[(2-chlorophenyl)methyl]-1,4,9-triazaspiro[5.5]undec-4-en-5-amine (PubChem CID 53120429) has the molecular formula C25H33ClN4O2S and a molecular weight of 489.09 g/mol. Its IUPAC name is 9-(4-tert-butylphenyl)sulfonyl-N-[(2-chlorophenyl)methyl]-1,4,9-triazaspiro[5.5]undec-4-en-5-amine.

Molecular Properties

Compound Name9-(4-tert-butylphenyl)sulfonyl-N-[(2-chlorophenyl)methyl]-1,4,9-triazaspiro[5.5]undec-4-en-5-amine
PubChem CID53120429
Molecular FormulaC25H33ClN4O2S
Molecular Weight489.09 g/mol
Exact Mass488.20
IUPAC Name9-(4-tert-butylphenyl)sulfonyl-N-[(2-chlorophenyl)methyl]-1,4,9-triazaspiro[5.5]undec-4-en-5-amine
SMILESCC(C)(C)c1ccc(S(=O)(=O)N2CCC3(CC2)NCCN=C3NCc2ccccc2Cl)cc1
InChIInChI=1S/C25H33ClN4O2S/c1-24(2,3)20-8-10-21(11-9-20)33(31,32)30-16-12-25(13-17-30)23(27-14-15-29-25)28-18-19-6-4-5-7-22(19)26/h4-11,29H,12-18H2,1-3H3,(H,27,28)
InChIKeyHWSXPRQTWUCRET-UHFFFAOYSA-N
XLogP3.95
TPSA73.80 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.09
LogP ≤ 53.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 9-(4-tert-butylphenyl)sulfonyl-N-[(2-chlorophenyl)methyl]-1,4,9-triazaspiro[5.5]undec-4-en-5-amine?
The IUPAC name of 9-(4-tert-butylphenyl)sulfonyl-N-[(2-chlorophenyl)methyl]-1,4,9-triazaspiro[5.5]undec-4-en-5-amine (CID 53120429) is 9-(4-tert-butylphenyl)sulfonyl-N-[(2-chlorophenyl)methyl]-1,4,9-triazaspiro[5.5]undec-4-en-5-amine.
What is the SMILES notation for 9-(4-tert-butylphenyl)sulfonyl-N-[(2-chlorophenyl)methyl]-1,4,9-triazaspiro[5.5]undec-4-en-5-amine?
The canonical SMILES for 9-(4-tert-butylphenyl)sulfonyl-N-[(2-chlorophenyl)methyl]-1,4,9-triazaspiro[5.5]undec-4-en-5-amine is CC(C)(C)c1ccc(S(=O)(=O)N2CCC3(CC2)NCCN=C3NCc2ccccc2Cl)cc1.
What is the InChIKey of 9-(4-tert-butylphenyl)sulfonyl-N-[(2-chlorophenyl)methyl]-1,4,9-triazaspiro[5.5]undec-4-en-5-amine?
The InChIKey is HWSXPRQTWUCRET-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H33ClN4O2S/c1-24(2,3)20-8-10-21(11-9-20)33(31,32)30-16-12-25(13-17-30)23(27-14-15-29-25)28-18-19-6-4-5-7-22(19)26/h4-11,29H,12-18H2,1-3H3,(H,27,28).
What are the key properties of 9-(4-tert-butylphenyl)sulfonyl-N-[(2-chlorophenyl)methyl]-1,4,9-triazaspiro[5.5]undec-4-en-5-amine?
9-(4-tert-butylphenyl)sulfonyl-N-[(2-chlorophenyl)methyl]-1,4,9-triazaspiro[5.5]undec-4-en-5-amine has a molecular weight of 489.09 g/mol, XLogP of 3.95, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 9-(4-tert-butylphenyl)sulfonyl-N-[(2-chlorophenyl)methyl]-1,4,9-triazaspiro[5.5]undec-4-en-5-amine is sourced from PubChem (CID 53120429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).