[1-(4-chlorophenyl)sulfonyl-3,4-dihydro-2H-quinolin-3-yl] N-butyl-N-[3-(methylamino)propyl]carbamate;propane

C27H40ClN3O4S — CID 142212520

IUPAC[1-(4-chlorophenyl)sulfonyl-3,4-dihydro-2H-quinolin-3-yl] N-butyl-N-[3-(methylamino)propyl]carbamate;propane
SMILESCCC.CCCCN(CCCNC)C(=O)OC1Cc2ccccc2N(S(=O)(=O)c2ccc(Cl)cc2)C1
InChIInChI=1S/C24H32ClN3O4S.C3H8/c1-3-4-15-27(16-7-14-26-2)24(29)32-21-17-19-8-5-6-9-23(19)28(18-21)33(30,31)22-12-10-20(25)11-13-22;1-3-2/h5-6,8-13,21,26H,3-4,7,14-18H2,1-2H3;3H2,1-2H3
InChIKeyJDRKJBDFEPACGU-UHFFFAOYSA-N
MW538.15 g/mol
LogP5.72
Rot. Bonds10

About [1-(4-chlorophenyl)sulfonyl-3,4-dihydro-2H-quinolin-3-yl] N-butyl-N-[3-(methylamino)propyl]carbamate;propane

[1-(4-chlorophenyl)sulfonyl-3,4-dihydro-2H-quinolin-3-yl] N-butyl-N-[3-(methylamino)propyl]carbamate;propane (PubChem CID 142212520) has the molecular formula C27H40ClN3O4S and a molecular weight of 538.15 g/mol. Its IUPAC name is [1-(4-chlorophenyl)sulfonyl-3,4-dihydro-2H-quinolin-3-yl] N-butyl-N-[3-(methylamino)propyl]carbamate;propane.

Molecular Properties

Compound Name[1-(4-chlorophenyl)sulfonyl-3,4-dihydro-2H-quinolin-3-yl] N-butyl-N-[3-(methylamino)propyl]carbamate;propane
PubChem CID142212520
Molecular FormulaC27H40ClN3O4S
Molecular Weight538.15 g/mol
Exact Mass537.24
IUPAC Name[1-(4-chlorophenyl)sulfonyl-3,4-dihydro-2H-quinolin-3-yl] N-butyl-N-[3-(methylamino)propyl]carbamate;propane
SMILESCCC.CCCCN(CCCNC)C(=O)OC1Cc2ccccc2N(S(=O)(=O)c2ccc(Cl)cc2)C1
InChIInChI=1S/C24H32ClN3O4S.C3H8/c1-3-4-15-27(16-7-14-26-2)24(29)32-21-17-19-8-5-6-9-23(19)28(18-21)33(30,31)22-12-10-20(25)11-13-22;1-3-2/h5-6,8-13,21,26H,3-4,7,14-18H2,1-2H3;3H2,1-2H3
InChIKeyJDRKJBDFEPACGU-UHFFFAOYSA-N
XLogP5.72
TPSA78.95 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500538.15
LogP ≤ 55.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[1-(4-chlorophenyl)sulfonyl-3,4-dihydro-2H-quinolin-3-yl] N-methyl-N-pyridin-2-ylcarbamate
CID 67297196
[(3R)-1-(4-chlorophenyl)sulfonyl-3,4-dihydro-2H-quinolin-3-yl] N-methyl-N-(1-methylpiperidin-4-yl)carbamate
CID 129382704
[1-(4-chlorophenyl)sulfonyl-3,4-dihydro-2H-quinolin-3-yl] N-(pyridin-4-ylmethyl)carbamate
CID 10161533
[1-(4-chlorophenyl)sulfonyl-3,4-dihydro-2H-quinolin-3-yl]oxy-trimethylsilane
CID 67561869
[1-(4-chlorophenyl)sulfonyl-3,4-dihydro-2H-quinolin-3-yl] N-(pyridin-3-ylmethyl)carbamate
CID 10298093
1-(benzenesulfonyl)-3,4-dihydro-2H-quinoline-3-carboxylic acid
CID 126480885
(2R)-4-(4-chlorophenyl)sulfonyl-N-[(1R)-1-(4-methoxyphenyl)propyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 99131084
2-[4-(2,3-dihydroindol-1-ylsulfonyl)phenoxy]-N-pentylacetamide
CID 5114863
N-butyl-4-(2,3-dihydroindol-1-ylsulfonyl)-N-methylbenzamide
CID 109061427
(2R)-N-(4-chlorophenyl)-4-(4-methylphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 41178483
(2R)-4-(benzenesulfonyl)-N-[2-(4-chlorophenoxy)ethyl]-6-methyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 125065513
(2R)-6-chloro-N-[(2S)-2-ethylhexyl]-4-(4-methoxyphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 125064294

Frequently Asked Questions

What is the IUPAC name of [1-(4-chlorophenyl)sulfonyl-3,4-dihydro-2H-quinolin-3-yl] N-butyl-N-[3-(methylamino)propyl]carbamate;propane?
The IUPAC name of [1-(4-chlorophenyl)sulfonyl-3,4-dihydro-2H-quinolin-3-yl] N-butyl-N-[3-(methylamino)propyl]carbamate;propane (CID 142212520) is [1-(4-chlorophenyl)sulfonyl-3,4-dihydro-2H-quinolin-3-yl] N-butyl-N-[3-(methylamino)propyl]carbamate;propane.
What is the SMILES notation for [1-(4-chlorophenyl)sulfonyl-3,4-dihydro-2H-quinolin-3-yl] N-butyl-N-[3-(methylamino)propyl]carbamate;propane?
The canonical SMILES for [1-(4-chlorophenyl)sulfonyl-3,4-dihydro-2H-quinolin-3-yl] N-butyl-N-[3-(methylamino)propyl]carbamate;propane is CCC.CCCCN(CCCNC)C(=O)OC1Cc2ccccc2N(S(=O)(=O)c2ccc(Cl)cc2)C1.
What is the InChIKey of [1-(4-chlorophenyl)sulfonyl-3,4-dihydro-2H-quinolin-3-yl] N-butyl-N-[3-(methylamino)propyl]carbamate;propane?
The InChIKey is JDRKJBDFEPACGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H32ClN3O4S.C3H8/c1-3-4-15-27(16-7-14-26-2)24(29)32-21-17-19-8-5-6-9-23(19)28(18-21)33(30,31)22-12-10-20(25)11-13-22;1-3-2/h5-6,8-13,21,26H,3-4,7,14-18H2,1-2H3;3H2,1-2H3.
What are the key properties of [1-(4-chlorophenyl)sulfonyl-3,4-dihydro-2H-quinolin-3-yl] N-butyl-N-[3-(methylamino)propyl]carbamate;propane?
[1-(4-chlorophenyl)sulfonyl-3,4-dihydro-2H-quinolin-3-yl] N-butyl-N-[3-(methylamino)propyl]carbamate;propane has a molecular weight of 538.15 g/mol, XLogP of 5.72, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(4-chlorophenyl)sulfonyl-3,4-dihydro-2H-quinolin-3-yl] N-butyl-N-[3-(methylamino)propyl]carbamate;propane is sourced from PubChem (CID 142212520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).