N-[1-(benzenesulfonyl)-3,4-dihydro-2H-quinolin-6-yl]-4-butoxybenzamide

C26H28N2O4S — CID 27621749

IUPACN-[1-(benzenesulfonyl)-3,4-dihydro-2H-quinolin-6-yl]-4-butoxybenzamide
SMILESCCCCOc1ccc(C(=O)Nc2ccc3c(c2)CCCN3S(=O)(=O)c2ccccc2)cc1
InChIInChI=1S/C26H28N2O4S/c1-2-3-18-32-23-14-11-20(12-15-23)26(29)27-22-13-16-25-21(19-22)8-7-17-28(25)33(30,31)24-9-5-4-6-10-24/h4-6,9-16,19H,2-3,7-8,17-18H2,1H3,(H,27,29)
InChIKeyWOEXKVQAUJYTAO-UHFFFAOYSA-N
MW464.59 g/mol
LogP5.26
Rot. Bonds8

About N-[1-(benzenesulfonyl)-3,4-dihydro-2H-quinolin-6-yl]-4-butoxybenzamide

N-[1-(benzenesulfonyl)-3,4-dihydro-2H-quinolin-6-yl]-4-butoxybenzamide (PubChem CID 27621749) has the molecular formula C26H28N2O4S and a molecular weight of 464.59 g/mol. Its IUPAC name is N-[1-(benzenesulfonyl)-3,4-dihydro-2H-quinolin-6-yl]-4-butoxybenzamide.

Molecular Properties

Compound NameN-[1-(benzenesulfonyl)-3,4-dihydro-2H-quinolin-6-yl]-4-butoxybenzamide
PubChem CID27621749
Molecular FormulaC26H28N2O4S
Molecular Weight464.59 g/mol
Exact Mass464.18
IUPAC NameN-[1-(benzenesulfonyl)-3,4-dihydro-2H-quinolin-6-yl]-4-butoxybenzamide
SMILESCCCCOc1ccc(C(=O)Nc2ccc3c(c2)CCCN3S(=O)(=O)c2ccccc2)cc1
InChIInChI=1S/C26H28N2O4S/c1-2-3-18-32-23-14-11-20(12-15-23)26(29)27-22-13-16-25-21(19-22)8-7-17-28(25)33(30,31)24-9-5-4-6-10-24/h4-6,9-16,19H,2-3,7-8,17-18H2,1H3,(H,27,29)
InChIKeyWOEXKVQAUJYTAO-UHFFFAOYSA-N
XLogP5.26
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500464.59
LogP ≤ 55.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-(benzenesulfonyl)-N-(4-ethoxyphenyl)-2,3-dihydroindole-5-carboxamide
CID 46262869
N-[2-(benzenesulfonyl)-3,4-dihydro-1H-isoquinolin-7-yl]-4-butoxybenzamide
CID 16930710
N-[1-(benzenesulfonyl)-3,4-dihydro-2H-quinolin-6-yl]-3-chlorobenzamide
CID 18584172
N-[1-(4-fluorophenyl)sulfonyl-3,4-dihydro-2H-quinolin-6-yl]-4-propan-2-yloxybenzamide
CID 27532570
N-[1-(4-methoxyphenyl)sulfonyl-3,4-dihydro-2H-quinolin-6-yl]-3,4-dimethylbenzamide
CID 27510027
N-(1-acetyl-2,3-dihydroindol-5-yl)-4-butoxybenzamide
CID 42423988
N-[1-(4-methoxyphenyl)sulfonyl-3,4-dihydro-2H-quinolin-6-yl]-3-methylbenzamide
CID 27537420
N-[1-(benzenesulfonyl)-3,4-dihydro-2H-quinolin-6-yl]naphthalene-1-carboxamide
CID 16834808
N-[1-(benzenesulfonyl)-3,4-dihydro-2H-quinolin-6-yl]-3-chloro-2,2-dimethylpropanamide
CID 7657700
N-(1-methylsulfonyl-3,4-dihydro-2H-quinolin-6-yl)-4-phenylbenzamide
CID 7658010
3,4-dimethoxy-N-[1-(4-methylphenyl)sulfonyl-3,4-dihydro-2H-quinolin-6-yl]benzamide
CID 16825758
N-[4-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)phenyl]-3,4-diethoxybenzamide
CID 17320225

Frequently Asked Questions

What is the IUPAC name of N-[1-(benzenesulfonyl)-3,4-dihydro-2H-quinolin-6-yl]-4-butoxybenzamide?
The IUPAC name of N-[1-(benzenesulfonyl)-3,4-dihydro-2H-quinolin-6-yl]-4-butoxybenzamide (CID 27621749) is N-[1-(benzenesulfonyl)-3,4-dihydro-2H-quinolin-6-yl]-4-butoxybenzamide.
What is the SMILES notation for N-[1-(benzenesulfonyl)-3,4-dihydro-2H-quinolin-6-yl]-4-butoxybenzamide?
The canonical SMILES for N-[1-(benzenesulfonyl)-3,4-dihydro-2H-quinolin-6-yl]-4-butoxybenzamide is CCCCOc1ccc(C(=O)Nc2ccc3c(c2)CCCN3S(=O)(=O)c2ccccc2)cc1.
What is the InChIKey of N-[1-(benzenesulfonyl)-3,4-dihydro-2H-quinolin-6-yl]-4-butoxybenzamide?
The InChIKey is WOEXKVQAUJYTAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28N2O4S/c1-2-3-18-32-23-14-11-20(12-15-23)26(29)27-22-13-16-25-21(19-22)8-7-17-28(25)33(30,31)24-9-5-4-6-10-24/h4-6,9-16,19H,2-3,7-8,17-18H2,1H3,(H,27,29).
What are the key properties of N-[1-(benzenesulfonyl)-3,4-dihydro-2H-quinolin-6-yl]-4-butoxybenzamide?
N-[1-(benzenesulfonyl)-3,4-dihydro-2H-quinolin-6-yl]-4-butoxybenzamide has a molecular weight of 464.59 g/mol, XLogP of 5.26, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(benzenesulfonyl)-3,4-dihydro-2H-quinolin-6-yl]-4-butoxybenzamide is sourced from PubChem (CID 27621749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).