1-amino-N-[2-[(3-chlorophenyl)methylimino]spiro[1,4-dihydroquinoline-3,4'-cyclohexane]-1'-yl]methanesulfonamide

C22H27ClN4O2S — CID 149154308

IUPAC1-amino-N-[2-[(3-chlorophenyl)methylimino]spiro[1,4-dihydroquinoline-3,4'-cyclohexane]-1'-yl]methanesulfonamide
SMILESNCS(=O)(=O)NC1CCC2(CC1)Cc1ccccc1N/C2=N\Cc1cccc(Cl)c1
InChIInChI=1S/C22H27ClN4O2S/c23-18-6-3-4-16(12-18)14-25-21-22(13-17-5-1-2-7-20(17)26-21)10-8-19(9-11-22)27-30(28,29)15-24/h1-7,12,19,27H,8-11,13-15,24H2,(H,25,26)
InChIKeyRNBPYNASRPDWMS-UHFFFAOYSA-N
MW447.00 g/mol
LogP3.67
Rot. Bonds5

About 1-amino-N-[2-[(3-chlorophenyl)methylimino]spiro[1,4-dihydroquinoline-3,4'-cyclohexane]-1'-yl]methanesulfonamide

1-amino-N-[2-[(3-chlorophenyl)methylimino]spiro[1,4-dihydroquinoline-3,4'-cyclohexane]-1'-yl]methanesulfonamide (PubChem CID 149154308) has the molecular formula C22H27ClN4O2S and a molecular weight of 447.00 g/mol. Its IUPAC name is 1-amino-N-[2-[(3-chlorophenyl)methylimino]spiro[1,4-dihydroquinoline-3,4'-cyclohexane]-1'-yl]methanesulfonamide.

Molecular Properties

Compound Name1-amino-N-[2-[(3-chlorophenyl)methylimino]spiro[1,4-dihydroquinoline-3,4'-cyclohexane]-1'-yl]methanesulfonamide
PubChem CID149154308
Molecular FormulaC22H27ClN4O2S
Molecular Weight447.00 g/mol
Exact Mass446.15
IUPAC Name1-amino-N-[2-[(3-chlorophenyl)methylimino]spiro[1,4-dihydroquinoline-3,4'-cyclohexane]-1'-yl]methanesulfonamide
SMILESNCS(=O)(=O)NC1CCC2(CC1)Cc1ccccc1N/C2=N\Cc1cccc(Cl)c1
InChIInChI=1S/C22H27ClN4O2S/c23-18-6-3-4-16(12-18)14-25-21-22(13-17-5-1-2-7-20(17)26-21)10-8-19(9-11-22)27-30(28,29)15-24/h1-7,12,19,27H,8-11,13-15,24H2,(H,25,26)
InChIKeyRNBPYNASRPDWMS-UHFFFAOYSA-N
XLogP3.67
TPSA96.58 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.00
LogP ≤ 53.67
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

N-[(3-chlorophenyl)methyl]-4'-ethylspiro[1,4-dihydroquinoline-3,1'-cyclohexane]-2-imine
CID 147701031
2-[2-[(3-chlorophenyl)methylimino]spiro[1,4-dihydroquinoline-3,4'-cyclohexane]-1'-yl]oxyethanamine
CID 153160658
N-[(3-chlorophenyl)methyl]-1'-methylspiro[1,4-dihydroquinoline-3,3'-azepane]-2-imine
CID 162087932
2-[2-[(3-chlorophenyl)methylimino]spiro[1,4-dihydroquinoline-3,4'-piperidine]-1'-yl]-N,N-dimethylethanamine
CID 153104719
6,8-dichloro-N-[(3-chlorophenyl)methyl]spiro[1,4-dihydroquinoline-3,1'-cyclohexane]-2-imine
CID 158923065
1-[2-[(3-chlorophenyl)methylimino]spiro[1,4-dihydroquinoline-3,4'-piperidine]-1'-yl]undec-10-yn-1-one
CID 159909756
2-[(3-chlorophenyl)methylimino]-N,N-dimethylspiro[1,4-dihydroquinoline-3,1'-cyclohexane]-7-carboxamide
CID 158243317
N-[(3-chlorophenyl)methyl]-7-fluorospiro[1,4-dihydroquinoline-3,4'-oxane]-2-imine
CID 148501909
N-[(3-chlorophenyl)methyl]spiro[2,3,6,9-tetrahydro-[1,4]dioxino[2,3-g]quinoline-8,1'-cyclohexane]-7-imine
CID 149124034
N-benzylspiro[1,4-dihydroquinoline-3,3'-8-azabicyclo[3.2.1]octane]-2-imine
CID 158769067
N-[(3-chlorophenyl)methyl]-8-fluorospiro[1,4-dihydroquinoline-3,4'-thiane]-2-imine
CID 147458677
2-[(3-chlorophenyl)methylimino]-N-methylspiro[1,4-dihydroquinoline-3,4'-thiane]-6-carboxamide
CID 147750690

Frequently Asked Questions

What is the IUPAC name of 1-amino-N-[2-[(3-chlorophenyl)methylimino]spiro[1,4-dihydroquinoline-3,4'-cyclohexane]-1'-yl]methanesulfonamide?
The IUPAC name of 1-amino-N-[2-[(3-chlorophenyl)methylimino]spiro[1,4-dihydroquinoline-3,4'-cyclohexane]-1'-yl]methanesulfonamide (CID 149154308) is 1-amino-N-[2-[(3-chlorophenyl)methylimino]spiro[1,4-dihydroquinoline-3,4'-cyclohexane]-1'-yl]methanesulfonamide.
What is the SMILES notation for 1-amino-N-[2-[(3-chlorophenyl)methylimino]spiro[1,4-dihydroquinoline-3,4'-cyclohexane]-1'-yl]methanesulfonamide?
The canonical SMILES for 1-amino-N-[2-[(3-chlorophenyl)methylimino]spiro[1,4-dihydroquinoline-3,4'-cyclohexane]-1'-yl]methanesulfonamide is NCS(=O)(=O)NC1CCC2(CC1)Cc1ccccc1N/C2=N\Cc1cccc(Cl)c1.
What is the InChIKey of 1-amino-N-[2-[(3-chlorophenyl)methylimino]spiro[1,4-dihydroquinoline-3,4'-cyclohexane]-1'-yl]methanesulfonamide?
The InChIKey is RNBPYNASRPDWMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27ClN4O2S/c23-18-6-3-4-16(12-18)14-25-21-22(13-17-5-1-2-7-20(17)26-21)10-8-19(9-11-22)27-30(28,29)15-24/h1-7,12,19,27H,8-11,13-15,24H2,(H,25,26).
What are the key properties of 1-amino-N-[2-[(3-chlorophenyl)methylimino]spiro[1,4-dihydroquinoline-3,4'-cyclohexane]-1'-yl]methanesulfonamide?
1-amino-N-[2-[(3-chlorophenyl)methylimino]spiro[1,4-dihydroquinoline-3,4'-cyclohexane]-1'-yl]methanesulfonamide has a molecular weight of 447.00 g/mol, XLogP of 3.67, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-amino-N-[2-[(3-chlorophenyl)methylimino]spiro[1,4-dihydroquinoline-3,4'-cyclohexane]-1'-yl]methanesulfonamide is sourced from PubChem (CID 149154308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).