2-(4,5-dimethyl-2-nitrophenyl)sulfonyl-2,8-diazaspiro[4.5]decane;hydrochloride

C16H24ClN3O4S — CID 120718636

IUPAC2-(4,5-dimethyl-2-nitrophenyl)sulfonyl-2,8-diazaspiro[4.5]decane;hydrochloride
SMILESCc1cc([N+](=O)[O-])c(S(=O)(=O)N2CCC3(CCNCC3)C2)cc1C.Cl
InChIInChI=1S/C16H23N3O4S.ClH/c1-12-9-14(19(20)21)15(10-13(12)2)24(22,23)18-8-5-16(11-18)3-6-17-7-4-16;/h9-10,17H,3-8,11H2,1-2H3;1H
InChIKeyCBOSXBPKHVHGAO-UHFFFAOYSA-N
MW389.91 g/mol
LogP2.40
Rot. Bonds3

About 2-(4,5-dimethyl-2-nitrophenyl)sulfonyl-2,8-diazaspiro[4.5]decane;hydrochloride

2-(4,5-dimethyl-2-nitrophenyl)sulfonyl-2,8-diazaspiro[4.5]decane;hydrochloride (PubChem CID 120718636) has the molecular formula C16H24ClN3O4S and a molecular weight of 389.91 g/mol. Its IUPAC name is 2-(4,5-dimethyl-2-nitrophenyl)sulfonyl-2,8-diazaspiro[4.5]decane;hydrochloride.

Molecular Properties

Compound Name2-(4,5-dimethyl-2-nitrophenyl)sulfonyl-2,8-diazaspiro[4.5]decane;hydrochloride
PubChem CID120718636
Molecular FormulaC16H24ClN3O4S
Molecular Weight389.91 g/mol
Exact Mass389.12
IUPAC Name2-(4,5-dimethyl-2-nitrophenyl)sulfonyl-2,8-diazaspiro[4.5]decane;hydrochloride
SMILESCc1cc([N+](=O)[O-])c(S(=O)(=O)N2CCC3(CCNCC3)C2)cc1C.Cl
InChIInChI=1S/C16H23N3O4S.ClH/c1-12-9-14(19(20)21)15(10-13(12)2)24(22,23)18-8-5-16(11-18)3-6-17-7-4-16;/h9-10,17H,3-8,11H2,1-2H3;1H
InChIKeyCBOSXBPKHVHGAO-UHFFFAOYSA-N
XLogP2.40
TPSA92.55 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.91
LogP ≤ 52.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-(4-methoxy-2-nitrophenyl)sulfonyl-2,8-diazaspiro[4.5]decane
CID 120718587
2-(2-methyl-6-nitrophenyl)sulfonyl-2,8-diazaspiro[4.5]decane
CID 120718601
2-(2-methoxy-5-nitrophenyl)sulfonyl-2,8-diazaspiro[4.5]decane
CID 120718692
2-(4-nitrophenyl)sulfonyl-2,8-diazaspiro[4.5]decane
CID 120718684
2-(4-methylphenyl)sulfonyl-2,8-diazaspiro[4.5]decane
CID 120718665
1-(4,5-dimethyl-2-nitrophenyl)sulfonylpiperidin-4-ol
CID 43502869
2-(5-chloro-2-fluorophenyl)sulfonyl-2,8-diazaspiro[4.5]decane
CID 120894270
4,5-dimethyl-N-(3-methylpyrrolidin-3-yl)-2-nitrobenzenesulfonamide
CID 107423141
1-(5-chloro-2-nitrophenyl)sulfonylpiperazine;hydrochloride
CID 119961906
[(2S)-1-(4,5-dimethyl-2-nitrophenyl)sulfonylpyrrolidin-2-yl]methanol
CID 79027928
(3S)-1-(4,5-dimethyl-2-nitrophenyl)sulfonyl-3-(trifluoromethyl)piperidine
CID 97003316
2-(1-methylimidazol-4-yl)sulfonyl-2,8-diazaspiro[4.5]decane
CID 120718639

Frequently Asked Questions

What is the IUPAC name of 2-(4,5-dimethyl-2-nitrophenyl)sulfonyl-2,8-diazaspiro[4.5]decane;hydrochloride?
The IUPAC name of 2-(4,5-dimethyl-2-nitrophenyl)sulfonyl-2,8-diazaspiro[4.5]decane;hydrochloride (CID 120718636) is 2-(4,5-dimethyl-2-nitrophenyl)sulfonyl-2,8-diazaspiro[4.5]decane;hydrochloride.
What is the SMILES notation for 2-(4,5-dimethyl-2-nitrophenyl)sulfonyl-2,8-diazaspiro[4.5]decane;hydrochloride?
The canonical SMILES for 2-(4,5-dimethyl-2-nitrophenyl)sulfonyl-2,8-diazaspiro[4.5]decane;hydrochloride is Cc1cc([N+](=O)[O-])c(S(=O)(=O)N2CCC3(CCNCC3)C2)cc1C.Cl.
What is the InChIKey of 2-(4,5-dimethyl-2-nitrophenyl)sulfonyl-2,8-diazaspiro[4.5]decane;hydrochloride?
The InChIKey is CBOSXBPKHVHGAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23N3O4S.ClH/c1-12-9-14(19(20)21)15(10-13(12)2)24(22,23)18-8-5-16(11-18)3-6-17-7-4-16;/h9-10,17H,3-8,11H2,1-2H3;1H.
What are the key properties of 2-(4,5-dimethyl-2-nitrophenyl)sulfonyl-2,8-diazaspiro[4.5]decane;hydrochloride?
2-(4,5-dimethyl-2-nitrophenyl)sulfonyl-2,8-diazaspiro[4.5]decane;hydrochloride has a molecular weight of 389.91 g/mol, XLogP of 2.40, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4,5-dimethyl-2-nitrophenyl)sulfonyl-2,8-diazaspiro[4.5]decane;hydrochloride is sourced from PubChem (CID 120718636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).