[1-(4-chlorophenyl)sulfonyl-3,4-dihydro-2H-quinolin-2-yl]methyl N-(3-pyrrolidin-1-ylpropyl)carbamate

C24H30ClN3O4S — CID 10163543

IUPAC[1-(4-chlorophenyl)sulfonyl-3,4-dihydro-2H-quinolin-2-yl]methyl N-(3-pyrrolidin-1-ylpropyl)carbamate
SMILESO=C(NCCCN1CCCC1)OCC1CCc2ccccc2N1S(=O)(=O)c1ccc(Cl)cc1
InChIInChI=1S/C24H30ClN3O4S/c25-20-9-12-22(13-10-20)33(30,31)28-21(11-8-19-6-1-2-7-23(19)28)18-32-24(29)26-14-5-17-27-15-3-4-16-27/h1-2,6-7,9-10,12-13,21H,3-5,8,11,14-18H2,(H,26,29)
InChIKeyXMVXRDVOJDNQTO-UHFFFAOYSA-N
MW492.04 g/mol
LogP4.06
Rot. Bonds8

About [1-(4-chlorophenyl)sulfonyl-3,4-dihydro-2H-quinolin-2-yl]methyl N-(3-pyrrolidin-1-ylpropyl)carbamate

[1-(4-chlorophenyl)sulfonyl-3,4-dihydro-2H-quinolin-2-yl]methyl N-(3-pyrrolidin-1-ylpropyl)carbamate (PubChem CID 10163543) has the molecular formula C24H30ClN3O4S and a molecular weight of 492.04 g/mol. Its IUPAC name is [1-(4-chlorophenyl)sulfonyl-3,4-dihydro-2H-quinolin-2-yl]methyl N-(3-pyrrolidin-1-ylpropyl)carbamate.

Molecular Properties

Compound Name[1-(4-chlorophenyl)sulfonyl-3,4-dihydro-2H-quinolin-2-yl]methyl N-(3-pyrrolidin-1-ylpropyl)carbamate
PubChem CID10163543
Molecular FormulaC24H30ClN3O4S
Molecular Weight492.04 g/mol
Exact Mass491.16
IUPAC Name[1-(4-chlorophenyl)sulfonyl-3,4-dihydro-2H-quinolin-2-yl]methyl N-(3-pyrrolidin-1-ylpropyl)carbamate
SMILESO=C(NCCCN1CCCC1)OCC1CCc2ccccc2N1S(=O)(=O)c1ccc(Cl)cc1
InChIInChI=1S/C24H30ClN3O4S/c25-20-9-12-22(13-10-20)33(30,31)28-21(11-8-19-6-1-2-7-23(19)28)18-32-24(29)26-14-5-17-27-15-3-4-16-27/h1-2,6-7,9-10,12-13,21H,3-5,8,11,14-18H2,(H,26,29)
InChIKeyXMVXRDVOJDNQTO-UHFFFAOYSA-N
XLogP4.06
TPSA78.95 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.04
LogP ≤ 54.06
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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Frequently Asked Questions

What is the IUPAC name of [1-(4-chlorophenyl)sulfonyl-3,4-dihydro-2H-quinolin-2-yl]methyl N-(3-pyrrolidin-1-ylpropyl)carbamate?
The IUPAC name of [1-(4-chlorophenyl)sulfonyl-3,4-dihydro-2H-quinolin-2-yl]methyl N-(3-pyrrolidin-1-ylpropyl)carbamate (CID 10163543) is [1-(4-chlorophenyl)sulfonyl-3,4-dihydro-2H-quinolin-2-yl]methyl N-(3-pyrrolidin-1-ylpropyl)carbamate.
What is the SMILES notation for [1-(4-chlorophenyl)sulfonyl-3,4-dihydro-2H-quinolin-2-yl]methyl N-(3-pyrrolidin-1-ylpropyl)carbamate?
The canonical SMILES for [1-(4-chlorophenyl)sulfonyl-3,4-dihydro-2H-quinolin-2-yl]methyl N-(3-pyrrolidin-1-ylpropyl)carbamate is O=C(NCCCN1CCCC1)OCC1CCc2ccccc2N1S(=O)(=O)c1ccc(Cl)cc1.
What is the InChIKey of [1-(4-chlorophenyl)sulfonyl-3,4-dihydro-2H-quinolin-2-yl]methyl N-(3-pyrrolidin-1-ylpropyl)carbamate?
The InChIKey is XMVXRDVOJDNQTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30ClN3O4S/c25-20-9-12-22(13-10-20)33(30,31)28-21(11-8-19-6-1-2-7-23(19)28)18-32-24(29)26-14-5-17-27-15-3-4-16-27/h1-2,6-7,9-10,12-13,21H,3-5,8,11,14-18H2,(H,26,29).
What are the key properties of [1-(4-chlorophenyl)sulfonyl-3,4-dihydro-2H-quinolin-2-yl]methyl N-(3-pyrrolidin-1-ylpropyl)carbamate?
[1-(4-chlorophenyl)sulfonyl-3,4-dihydro-2H-quinolin-2-yl]methyl N-(3-pyrrolidin-1-ylpropyl)carbamate has a molecular weight of 492.04 g/mol, XLogP of 4.06, 8 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-2-yl]methyl N-(3-pyrrolidin-1-ylpropyl)carbamate is sourced from PubChem (CID 10163543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).