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

C18H27ClN4O2S — CID 53120408

IUPACN-tert-butyl-9-(4-chlorophenyl)sulfonyl-1,4,9-triazaspiro[5.5]undec-4-en-5-amine
SMILESCC(C)(C)NC1=NCCNC12CCN(S(=O)(=O)c1ccc(Cl)cc1)CC2
InChIInChI=1S/C18H27ClN4O2S/c1-17(2,3)22-16-18(21-11-10-20-16)8-12-23(13-9-18)26(24,25)15-6-4-14(19)5-7-15/h4-7,21H,8-13H2,1-3H3,(H,20,22)
InChIKeyQHAGBAGLUIDWPC-UHFFFAOYSA-N
MW398.96 g/mol
LogP2.25
Rot. Bonds2

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

N-tert-butyl-9-(4-chlorophenyl)sulfonyl-1,4,9-triazaspiro[5.5]undec-4-en-5-amine (PubChem CID 53120408) has the molecular formula C18H27ClN4O2S and a molecular weight of 398.96 g/mol. Its IUPAC name is N-tert-butyl-9-(4-chlorophenyl)sulfonyl-1,4,9-triazaspiro[5.5]undec-4-en-5-amine.

Molecular Properties

Compound NameN-tert-butyl-9-(4-chlorophenyl)sulfonyl-1,4,9-triazaspiro[5.5]undec-4-en-5-amine
PubChem CID53120408
Molecular FormulaC18H27ClN4O2S
Molecular Weight398.96 g/mol
Exact Mass398.15
IUPAC NameN-tert-butyl-9-(4-chlorophenyl)sulfonyl-1,4,9-triazaspiro[5.5]undec-4-en-5-amine
SMILESCC(C)(C)NC1=NCCNC12CCN(S(=O)(=O)c1ccc(Cl)cc1)CC2
InChIInChI=1S/C18H27ClN4O2S/c1-17(2,3)22-16-18(21-11-10-20-16)8-12-23(13-9-18)26(24,25)15-6-4-14(19)5-7-15/h4-7,21H,8-13H2,1-3H3,(H,20,22)
InChIKeyQHAGBAGLUIDWPC-UHFFFAOYSA-N
XLogP2.25
TPSA73.80 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.96
LogP ≤ 52.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-[(4-chlorophenyl)methyl]-9-(4-fluorophenyl)sulfonyl-1,4,9-triazaspiro[5.5]undec-4-en-5-amine;hydrochloride
CID 146063040
9-(4-chlorophenyl)sulfonyl-N-[(2-methylphenyl)methyl]-1,4,9-triazaspiro[5.5]undec-4-en-5-amine;hydrochloride
CID 146063091
9-(4-tert-butylphenyl)sulfonyl-N-[(2-chlorophenyl)methyl]-1,4,9-triazaspiro[5.5]undec-4-en-5-amine
CID 53120429
9-(4-ethylphenyl)sulfonyl-N-[(4-fluorophenyl)methyl]-1,4,9-triazaspiro[5.5]undec-4-en-5-amine;hydrochloride
CID 146063215
N-[(4-chlorophenyl)methyl]-9-(2,5-dimethylphenyl)sulfonyl-1,4,9-triazaspiro[5.5]undec-4-en-5-amine;hydrochloride
CID 146063120
N-[(2-methylphenyl)methyl]-9-(4-propan-2-ylphenyl)sulfonyl-1,4,9-triazaspiro[5.5]undec-4-en-5-amine;hydrochloride
CID 146063196
9-(benzenesulfonyl)-N-[(4-fluorophenyl)methyl]-1,4,9-triazaspiro[5.5]undec-4-en-5-amine
CID 53120388
N-(1,3-benzodioxol-5-ylmethyl)-9-(4-propan-2-ylphenyl)sulfonyl-1,4,9-triazaspiro[5.5]undec-4-en-5-amine
CID 53120545
N-[4-[[5-[(4-fluorophenyl)methylamino]-1,4,9-triazaspiro[5.5]undec-4-en-9-yl]sulfonyl]phenyl]acetamide;hydrochloride
CID 146063082
9-(benzenesulfonyl)-N-[[4-(trifluoromethyl)phenyl]methyl]-1,4,9-triazaspiro[5.5]undec-4-en-5-amine;hydrochloride
CID 146063074
9-(3,5-dimethylphenyl)sulfonyl-N-[(3-methylphenyl)methyl]-1,4,9-triazaspiro[5.5]undec-4-en-5-amine
CID 53120598
N-(1,3-benzodioxol-5-ylmethyl)-9-(4-propylphenyl)sulfonyl-1,4,9-triazaspiro[5.5]undec-4-en-5-amine;hydrochloride
CID 146063035

Frequently Asked Questions

What is the IUPAC name of N-tert-butyl-9-(4-chlorophenyl)sulfonyl-1,4,9-triazaspiro[5.5]undec-4-en-5-amine?
The IUPAC name of N-tert-butyl-9-(4-chlorophenyl)sulfonyl-1,4,9-triazaspiro[5.5]undec-4-en-5-amine (CID 53120408) is N-tert-butyl-9-(4-chlorophenyl)sulfonyl-1,4,9-triazaspiro[5.5]undec-4-en-5-amine.
What is the SMILES notation for N-tert-butyl-9-(4-chlorophenyl)sulfonyl-1,4,9-triazaspiro[5.5]undec-4-en-5-amine?
The canonical SMILES for N-tert-butyl-9-(4-chlorophenyl)sulfonyl-1,4,9-triazaspiro[5.5]undec-4-en-5-amine is CC(C)(C)NC1=NCCNC12CCN(S(=O)(=O)c1ccc(Cl)cc1)CC2.
What is the InChIKey of N-tert-butyl-9-(4-chlorophenyl)sulfonyl-1,4,9-triazaspiro[5.5]undec-4-en-5-amine?
The InChIKey is QHAGBAGLUIDWPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27ClN4O2S/c1-17(2,3)22-16-18(21-11-10-20-16)8-12-23(13-9-18)26(24,25)15-6-4-14(19)5-7-15/h4-7,21H,8-13H2,1-3H3,(H,20,22).
What are the key properties of N-tert-butyl-9-(4-chlorophenyl)sulfonyl-1,4,9-triazaspiro[5.5]undec-4-en-5-amine?
N-tert-butyl-9-(4-chlorophenyl)sulfonyl-1,4,9-triazaspiro[5.5]undec-4-en-5-amine has a molecular weight of 398.96 g/mol, XLogP of 2.25, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-tert-butyl-9-(4-chlorophenyl)sulfonyl-1,4,9-triazaspiro[5.5]undec-4-en-5-amine is sourced from PubChem (CID 53120408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).