9-(5-chlorothiophen-2-yl)sulfonyl-N-[(4-methylphenyl)methyl]-1,4,9-triazaspiro[5.5]undec-4-en-5-amine

C20H25ClN4O2S2 — CID 53120483

IUPAC9-(5-chlorothiophen-2-yl)sulfonyl-N-[(4-methylphenyl)methyl]-1,4,9-triazaspiro[5.5]undec-4-en-5-amine
SMILESCc1ccc(CNC2=NCCNC23CCN(S(=O)(=O)c2ccc(Cl)s2)CC3)cc1
InChIInChI=1S/C20H25ClN4O2S2/c1-15-2-4-16(5-3-15)14-23-19-20(24-11-10-22-19)8-12-25(13-9-20)29(26,27)18-7-6-17(21)28-18/h2-7,24H,8-14H2,1H3,(H,22,23)
InChIKeyNGAWQBRXPGUWRR-UHFFFAOYSA-N
MW453.03 g/mol
LogP3.02
Rot. Bonds4

About 9-(5-chlorothiophen-2-yl)sulfonyl-N-[(4-methylphenyl)methyl]-1,4,9-triazaspiro[5.5]undec-4-en-5-amine

9-(5-chlorothiophen-2-yl)sulfonyl-N-[(4-methylphenyl)methyl]-1,4,9-triazaspiro[5.5]undec-4-en-5-amine (PubChem CID 53120483) has the molecular formula C20H25ClN4O2S2 and a molecular weight of 453.03 g/mol. Its IUPAC name is 9-(5-chlorothiophen-2-yl)sulfonyl-N-[(4-methylphenyl)methyl]-1,4,9-triazaspiro[5.5]undec-4-en-5-amine.

Molecular Properties

Compound Name9-(5-chlorothiophen-2-yl)sulfonyl-N-[(4-methylphenyl)methyl]-1,4,9-triazaspiro[5.5]undec-4-en-5-amine
PubChem CID53120483
Molecular FormulaC20H25ClN4O2S2
Molecular Weight453.03 g/mol
Exact Mass452.11
IUPAC Name9-(5-chlorothiophen-2-yl)sulfonyl-N-[(4-methylphenyl)methyl]-1,4,9-triazaspiro[5.5]undec-4-en-5-amine
SMILESCc1ccc(CNC2=NCCNC23CCN(S(=O)(=O)c2ccc(Cl)s2)CC3)cc1
InChIInChI=1S/C20H25ClN4O2S2/c1-15-2-4-16(5-3-15)14-23-19-20(24-11-10-22-19)8-12-25(13-9-20)29(26,27)18-7-6-17(21)28-18/h2-7,24H,8-14H2,1H3,(H,22,23)
InChIKeyNGAWQBRXPGUWRR-UHFFFAOYSA-N
XLogP3.02
TPSA73.80 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.03
LogP ≤ 53.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

N-[(4-chlorophenyl)methyl]-9-(2,5-dimethylphenyl)sulfonyl-1,4,9-triazaspiro[5.5]undec-4-en-5-amine;hydrochloride
CID 146063120
9-(2,5-dimethylphenyl)sulfonyl-N-[(4-fluorophenyl)methyl]-1,4,9-triazaspiro[5.5]undec-4-en-5-amine;hydrochloride
CID 146063130
N-[(4-chlorophenyl)methyl]-9-(4-fluorophenyl)sulfonyl-1,4,9-triazaspiro[5.5]undec-4-en-5-amine;hydrochloride
CID 146063040
N-[(4-fluorophenyl)methyl]-9-(2-methylphenyl)sulfonyl-1,4,9-triazaspiro[5.5]undec-4-en-5-amine;hydrochloride
CID 146063115
9-(benzenesulfonyl)-N-[(4-fluorophenyl)methyl]-1,4,9-triazaspiro[5.5]undec-4-en-5-amine
CID 53120388
9-(4-ethylphenyl)sulfonyl-N-[(4-fluorophenyl)methyl]-1,4,9-triazaspiro[5.5]undec-4-en-5-amine;hydrochloride
CID 146063215
9-(3,5-dimethylphenyl)sulfonyl-N-[(3-methylphenyl)methyl]-1,4,9-triazaspiro[5.5]undec-4-en-5-amine
CID 53120598
9-(2,4-dimethylphenyl)sulfonyl-N-[[4-(trifluoromethyl)phenyl]methyl]-1,4,9-triazaspiro[5.5]undec-4-en-5-amine;hydrochloride
CID 146063164
9-(benzenesulfonyl)-N-[[4-(trifluoromethyl)phenyl]methyl]-1,4,9-triazaspiro[5.5]undec-4-en-5-amine;hydrochloride
CID 146063074
N-[4-[[5-[(4-fluorophenyl)methylamino]-1,4,9-triazaspiro[5.5]undec-4-en-9-yl]sulfonyl]phenyl]acetamide;hydrochloride
CID 146063082
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

Frequently Asked Questions

What is the IUPAC name of 9-(5-chlorothiophen-2-yl)sulfonyl-N-[(4-methylphenyl)methyl]-1,4,9-triazaspiro[5.5]undec-4-en-5-amine?
The IUPAC name of 9-(5-chlorothiophen-2-yl)sulfonyl-N-[(4-methylphenyl)methyl]-1,4,9-triazaspiro[5.5]undec-4-en-5-amine (CID 53120483) is 9-(5-chlorothiophen-2-yl)sulfonyl-N-[(4-methylphenyl)methyl]-1,4,9-triazaspiro[5.5]undec-4-en-5-amine.
What is the SMILES notation for 9-(5-chlorothiophen-2-yl)sulfonyl-N-[(4-methylphenyl)methyl]-1,4,9-triazaspiro[5.5]undec-4-en-5-amine?
The canonical SMILES for 9-(5-chlorothiophen-2-yl)sulfonyl-N-[(4-methylphenyl)methyl]-1,4,9-triazaspiro[5.5]undec-4-en-5-amine is Cc1ccc(CNC2=NCCNC23CCN(S(=O)(=O)c2ccc(Cl)s2)CC3)cc1.
What is the InChIKey of 9-(5-chlorothiophen-2-yl)sulfonyl-N-[(4-methylphenyl)methyl]-1,4,9-triazaspiro[5.5]undec-4-en-5-amine?
The InChIKey is NGAWQBRXPGUWRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25ClN4O2S2/c1-15-2-4-16(5-3-15)14-23-19-20(24-11-10-22-19)8-12-25(13-9-20)29(26,27)18-7-6-17(21)28-18/h2-7,24H,8-14H2,1H3,(H,22,23).
What are the key properties of 9-(5-chlorothiophen-2-yl)sulfonyl-N-[(4-methylphenyl)methyl]-1,4,9-triazaspiro[5.5]undec-4-en-5-amine?
9-(5-chlorothiophen-2-yl)sulfonyl-N-[(4-methylphenyl)methyl]-1,4,9-triazaspiro[5.5]undec-4-en-5-amine has a molecular weight of 453.03 g/mol, XLogP of 3.02, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 9-(5-chlorothiophen-2-yl)sulfonyl-N-[(4-methylphenyl)methyl]-1,4,9-triazaspiro[5.5]undec-4-en-5-amine is sourced from PubChem (CID 53120483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).