1-[2-[(2-chloro-5-nitrophenyl)methyl-methylamino]acetyl]-N,N-dimethyl-3,4-dihydro-2H-quinoline-6-sulfonamide

C21H25ClN4O5S — CID 24682263

IUPAC1-[2-[(2-chloro-5-nitrophenyl)methyl-methylamino]acetyl]-N,N-dimethyl-3,4-dihydro-2H-quinoline-6-sulfonamide
SMILESCN(CC(=O)N1CCCc2cc(S(=O)(=O)N(C)C)ccc21)Cc1cc([N+](=O)[O-])ccc1Cl
InChIInChI=1S/C21H25ClN4O5S/c1-23(2)32(30,31)18-7-9-20-15(12-18)5-4-10-25(20)21(27)14-24(3)13-16-11-17(26(28)29)6-8-19(16)22/h6-9,11-12H,4-5,10,13-14H2,1-3H3
InChIKeyYHCSQYJXWHREKA-UHFFFAOYSA-N
MW480.97 g/mol
LogP2.91
Rot. Bonds7

About 1-[2-[(2-chloro-5-nitrophenyl)methyl-methylamino]acetyl]-N,N-dimethyl-3,4-dihydro-2H-quinoline-6-sulfonamide

1-[2-[(2-chloro-5-nitrophenyl)methyl-methylamino]acetyl]-N,N-dimethyl-3,4-dihydro-2H-quinoline-6-sulfonamide (PubChem CID 24682263) has the molecular formula C21H25ClN4O5S and a molecular weight of 480.97 g/mol. Its IUPAC name is 1-[2-[(2-chloro-5-nitrophenyl)methyl-methylamino]acetyl]-N,N-dimethyl-3,4-dihydro-2H-quinoline-6-sulfonamide.

Molecular Properties

Compound Name1-[2-[(2-chloro-5-nitrophenyl)methyl-methylamino]acetyl]-N,N-dimethyl-3,4-dihydro-2H-quinoline-6-sulfonamide
PubChem CID24682263
Molecular FormulaC21H25ClN4O5S
Molecular Weight480.97 g/mol
Exact Mass480.12
IUPAC Name1-[2-[(2-chloro-5-nitrophenyl)methyl-methylamino]acetyl]-N,N-dimethyl-3,4-dihydro-2H-quinoline-6-sulfonamide
SMILESCN(CC(=O)N1CCCc2cc(S(=O)(=O)N(C)C)ccc21)Cc1cc([N+](=O)[O-])ccc1Cl
InChIInChI=1S/C21H25ClN4O5S/c1-23(2)32(30,31)18-7-9-20-15(12-18)5-4-10-25(20)21(27)14-24(3)13-16-11-17(26(28)29)6-8-19(16)22/h6-9,11-12H,4-5,10,13-14H2,1-3H3
InChIKeyYHCSQYJXWHREKA-UHFFFAOYSA-N
XLogP2.91
TPSA104.07 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.97
LogP ≤ 52.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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

1-[2-[(2,4-difluorophenyl)methyl-methylamino]acetyl]-N,N-dimethyl-3,4-dihydro-2H-quinoline-6-sulfonamide
CID 24664480
N-[(2-chloro-5-nitrophenyl)methyl]-N-methyl-1-methylsulfonyl-3,4-dihydro-2H-quinoline-6-carboxamide
CID 25471969
1-[2-[N-(benzenesulfonyl)-2,3-dichloroanilino]acetyl]-N,N-dimethyl-2,3-dihydroindole-5-sulfonamide
CID 43893462
N,N-dimethyl-1-(2-phenoxyacetyl)-3,4-dihydro-2H-quinoline-6-sulfonamide
CID 17442791
1-[3-(2,6-dichlorophenyl)propanoyl]-N,N-dimethyl-2,3-dihydroindole-5-sulfonamide
CID 100602895
2-[(2-chloro-5-nitrophenyl)methyl-methylamino]-N,N-dimethylacetamide
CID 43216548
1-[2-[4-[(4-cyanophenyl)methyl]piperazin-1-yl]acetyl]-N,N-dimethyl-3,4-dihydro-2H-quinoline-6-sulfonamide
CID 31000690
methyl 1-[2-[6-(dimethylsulfamoyl)-3,4-dihydro-2H-quinolin-1-yl]-2-oxoethyl]-5-nitro-6-oxopyridine-3-carboxylate
CID 55665085
1-(cyclopentanecarbonyl)-N,N-dimethyl-3,4-dihydro-2H-quinoline-6-sulfonamide
CID 17446578
2-(2,5-dichlorophenoxy)-1-(6-nitro-3,4-dihydro-2H-quinolin-1-yl)ethanone
CID 27324679
2-[cyclopropyl(2,2-difluoroethyl)amino]-1-(6-nitro-3,4-dihydro-2H-quinolin-1-yl)ethanone
CID 71986925
1-[2-[6-(dimethylsulfamoyl)-3,4-dihydro-2H-quinolin-1-yl]-2-oxoethyl]-N,N-dimethylpyrrolidine-2-carboxamide
CID 24561320

Frequently Asked Questions

What is the IUPAC name of 1-[2-[(2-chloro-5-nitrophenyl)methyl-methylamino]acetyl]-N,N-dimethyl-3,4-dihydro-2H-quinoline-6-sulfonamide?
The IUPAC name of 1-[2-[(2-chloro-5-nitrophenyl)methyl-methylamino]acetyl]-N,N-dimethyl-3,4-dihydro-2H-quinoline-6-sulfonamide (CID 24682263) is 1-[2-[(2-chloro-5-nitrophenyl)methyl-methylamino]acetyl]-N,N-dimethyl-3,4-dihydro-2H-quinoline-6-sulfonamide.
What is the SMILES notation for 1-[2-[(2-chloro-5-nitrophenyl)methyl-methylamino]acetyl]-N,N-dimethyl-3,4-dihydro-2H-quinoline-6-sulfonamide?
The canonical SMILES for 1-[2-[(2-chloro-5-nitrophenyl)methyl-methylamino]acetyl]-N,N-dimethyl-3,4-dihydro-2H-quinoline-6-sulfonamide is CN(CC(=O)N1CCCc2cc(S(=O)(=O)N(C)C)ccc21)Cc1cc([N+](=O)[O-])ccc1Cl.
What is the InChIKey of 1-[2-[(2-chloro-5-nitrophenyl)methyl-methylamino]acetyl]-N,N-dimethyl-3,4-dihydro-2H-quinoline-6-sulfonamide?
The InChIKey is YHCSQYJXWHREKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25ClN4O5S/c1-23(2)32(30,31)18-7-9-20-15(12-18)5-4-10-25(20)21(27)14-24(3)13-16-11-17(26(28)29)6-8-19(16)22/h6-9,11-12H,4-5,10,13-14H2,1-3H3.
What are the key properties of 1-[2-[(2-chloro-5-nitrophenyl)methyl-methylamino]acetyl]-N,N-dimethyl-3,4-dihydro-2H-quinoline-6-sulfonamide?
1-[2-[(2-chloro-5-nitrophenyl)methyl-methylamino]acetyl]-N,N-dimethyl-3,4-dihydro-2H-quinoline-6-sulfonamide has a molecular weight of 480.97 g/mol, XLogP of 2.91, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[(2-chloro-5-nitrophenyl)methyl-methylamino]acetyl]-N,N-dimethyl-3,4-dihydro-2H-quinoline-6-sulfonamide is sourced from PubChem (CID 24682263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).