N-[1-[3-(cyclopropylmethoxy)phenyl]ethyl]-5-(8-hydroxy-2-oxo-3,4-dihydro-1H-quinolin-3-yl)pent-3-ene-1-sulfonamide

C26H32N2O5S — CID 123847966

IUPACN-[1-[3-(cyclopropylmethoxy)phenyl]ethyl]-5-(8-hydroxy-2-oxo-3,4-dihydro-1H-quinolin-3-yl)pent-3-ene-1-sulfonamide
SMILESCC(NS(=O)(=O)CCC=CCC1Cc2cccc(O)c2NC1=O)c1cccc(OCC2CC2)c1
InChIInChI=1S/C26H32N2O5S/c1-18(20-8-5-10-23(16-20)33-17-19-12-13-19)28-34(31,32)14-4-2-3-7-22-15-21-9-6-11-24(29)25(21)27-26(22)30/h2-3,5-6,8-11,16,18-19,22,28-29H,4,7,12-15,17H2,1H3,(H,27,30)
InChIKeyDNRYSCACVQHJBL-UHFFFAOYSA-N
MW484.62 g/mol
LogP4.31
Rot. Bonds11

About N-[1-[3-(cyclopropylmethoxy)phenyl]ethyl]-5-(8-hydroxy-2-oxo-3,4-dihydro-1H-quinolin-3-yl)pent-3-ene-1-sulfonamide

N-[1-[3-(cyclopropylmethoxy)phenyl]ethyl]-5-(8-hydroxy-2-oxo-3,4-dihydro-1H-quinolin-3-yl)pent-3-ene-1-sulfonamide (PubChem CID 123847966) has the molecular formula C26H32N2O5S and a molecular weight of 484.62 g/mol. Its IUPAC name is N-[1-[3-(cyclopropylmethoxy)phenyl]ethyl]-5-(8-hydroxy-2-oxo-3,4-dihydro-1H-quinolin-3-yl)pent-3-ene-1-sulfonamide.

Molecular Properties

Compound NameN-[1-[3-(cyclopropylmethoxy)phenyl]ethyl]-5-(8-hydroxy-2-oxo-3,4-dihydro-1H-quinolin-3-yl)pent-3-ene-1-sulfonamide
PubChem CID123847966
Molecular FormulaC26H32N2O5S
Molecular Weight484.62 g/mol
Exact Mass484.20
IUPAC NameN-[1-[3-(cyclopropylmethoxy)phenyl]ethyl]-5-(8-hydroxy-2-oxo-3,4-dihydro-1H-quinolin-3-yl)pent-3-ene-1-sulfonamide
SMILESCC(NS(=O)(=O)CCC=CCC1Cc2cccc(O)c2NC1=O)c1cccc(OCC2CC2)c1
InChIInChI=1S/C26H32N2O5S/c1-18(20-8-5-10-23(16-20)33-17-19-12-13-19)28-34(31,32)14-4-2-3-7-22-15-21-9-6-11-24(29)25(21)27-26(22)30/h2-3,5-6,8-11,16,18-19,22,28-29H,4,7,12-15,17H2,1H3,(H,27,30)
InChIKeyDNRYSCACVQHJBL-UHFFFAOYSA-N
XLogP4.31
TPSA104.73 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.62
LogP ≤ 54.31
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-[(1R)-1-[3-(cyclopropylmethoxy)phenyl]ethyl]but-3-ene-1-sulfonamide
CID 135204065
3-[(E)-5-[1-[3-(cyclopropylmethoxy)phenyl]ethylamino]sulfanylpent-2-enyl]piperidine-2,6-dione
CID 144663961
(E)-N-[2-[3-(cyclopropylmethoxy)phenyl]propan-2-yl]-5-[(3S)-2,6-dioxopiperidin-3-yl]pent-3-ene-1-sulfonamide
CID 134543324
N-[(1R)-1-[3-(cyclopropylmethoxy)phenyl]propyl]but-3-ene-1-sulfonamide
CID 134541356
N-[(1R)-1-[3-(cyclopropylmethoxy)phenyl]ethyl]-2-[2-(2,4-dioxo-1,3-diazinan-1-yl)ethoxy]ethanesulfonamide
CID 135220300
N-[(1R)-1-[3-(cyclopentylmethoxy)phenyl]ethyl]-3-(2,2-dimethylpropoxy)propane-1-sulfonamide
CID 146352828
N-[1-[3-(cyclopropylmethoxy)phenyl]ethyl]-5-(4-hydroxy-2-oxo-3H-1,3-thiazol-5-yl)-N-(methoxymethyl)pent-3-ene-1-sulfonamide
CID 123907704
(E)-N-[(1R)-1-[3-(cyclopropylmethoxy)-4-fluorophenyl]propyl]-6-(2,5-dioxopyrrolidin-3-yl)hex-3-ene-1-sulfonamide
CID 170119585
(E)-N-[(1R)-1-[3-(cyclopropylmethoxy)-4-fluorophenyl]ethyl]-5-(2,4-dioxopyrimidin-1-yl)pent-3-ene-1-sulfonamide
CID 67022064
1-[(E)-5-[(2R)-2-[3-(cyclopropylmethoxy)phenyl]propyl]sulfonylpent-2-enyl]-1,3-diazinane-2,4-dione
CID 149387417
(E)-N-[1-[3-(cyclopropylmethoxy)phenyl]cyclopropyl]-5-[(5S)-5-methyl-2,4-dioxoimidazolidin-1-yl]pent-3-ene-1-sulfonamide
CID 153312136
(2R)-2-[3-(cyclopropylmethoxy)phenyl]-7-(2,6-dioxopiperidin-3-yl)heptane-3-sulfonamide
CID 140946039

Frequently Asked Questions

What is the IUPAC name of N-[1-[3-(cyclopropylmethoxy)phenyl]ethyl]-5-(8-hydroxy-2-oxo-3,4-dihydro-1H-quinolin-3-yl)pent-3-ene-1-sulfonamide?
The IUPAC name of N-[1-[3-(cyclopropylmethoxy)phenyl]ethyl]-5-(8-hydroxy-2-oxo-3,4-dihydro-1H-quinolin-3-yl)pent-3-ene-1-sulfonamide (CID 123847966) is N-[1-[3-(cyclopropylmethoxy)phenyl]ethyl]-5-(8-hydroxy-2-oxo-3,4-dihydro-1H-quinolin-3-yl)pent-3-ene-1-sulfonamide.
What is the SMILES notation for N-[1-[3-(cyclopropylmethoxy)phenyl]ethyl]-5-(8-hydroxy-2-oxo-3,4-dihydro-1H-quinolin-3-yl)pent-3-ene-1-sulfonamide?
The canonical SMILES for N-[1-[3-(cyclopropylmethoxy)phenyl]ethyl]-5-(8-hydroxy-2-oxo-3,4-dihydro-1H-quinolin-3-yl)pent-3-ene-1-sulfonamide is CC(NS(=O)(=O)CCC=CCC1Cc2cccc(O)c2NC1=O)c1cccc(OCC2CC2)c1.
What is the InChIKey of N-[1-[3-(cyclopropylmethoxy)phenyl]ethyl]-5-(8-hydroxy-2-oxo-3,4-dihydro-1H-quinolin-3-yl)pent-3-ene-1-sulfonamide?
The InChIKey is DNRYSCACVQHJBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H32N2O5S/c1-18(20-8-5-10-23(16-20)33-17-19-12-13-19)28-34(31,32)14-4-2-3-7-22-15-21-9-6-11-24(29)25(21)27-26(22)30/h2-3,5-6,8-11,16,18-19,22,28-29H,4,7,12-15,17H2,1H3,(H,27,30).
What are the key properties of N-[1-[3-(cyclopropylmethoxy)phenyl]ethyl]-5-(8-hydroxy-2-oxo-3,4-dihydro-1H-quinolin-3-yl)pent-3-ene-1-sulfonamide?
N-[1-[3-(cyclopropylmethoxy)phenyl]ethyl]-5-(8-hydroxy-2-oxo-3,4-dihydro-1H-quinolin-3-yl)pent-3-ene-1-sulfonamide has a molecular weight of 484.62 g/mol, XLogP of 4.31, 11 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[3-(cyclopropylmethoxy)phenyl]ethyl]-5-(8-hydroxy-2-oxo-3,4-dihydro-1H-quinolin-3-yl)pent-3-ene-1-sulfonamide is sourced from PubChem (CID 123847966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).