N-(3-methoxyphenyl)-4-[4-(quinolin-8-ylsulfonylmethyl)benzoyl]piperazine-1-carboxamide

C29H28N4O5S — CID 157183711

IUPACN-(3-methoxyphenyl)-4-[4-(quinolin-8-ylsulfonylmethyl)benzoyl]piperazine-1-carboxamide
SMILESCOc1cccc(NC(=O)N2CCN(C(=O)c3ccc(CS(=O)(=O)c4cccc5cccnc45)cc3)CC2)c1
InChIInChI=1S/C29H28N4O5S/c1-38-25-8-3-7-24(19-25)31-29(35)33-17-15-32(16-18-33)28(34)23-12-10-21(11-13-23)20-39(36,37)26-9-2-5-22-6-4-14-30-27(22)26/h2-14,19H,15-18,20H2,1H3,(H,31,35)
InChIKeyXGOBFVSVZYONHE-UHFFFAOYSA-N
MW544.63 g/mol
LogP4.21
Rot. Bonds6

About N-(3-methoxyphenyl)-4-[4-(quinolin-8-ylsulfonylmethyl)benzoyl]piperazine-1-carboxamide

N-(3-methoxyphenyl)-4-[4-(quinolin-8-ylsulfonylmethyl)benzoyl]piperazine-1-carboxamide (PubChem CID 157183711) has the molecular formula C29H28N4O5S and a molecular weight of 544.63 g/mol. Its IUPAC name is N-(3-methoxyphenyl)-4-[4-(quinolin-8-ylsulfonylmethyl)benzoyl]piperazine-1-carboxamide.

Molecular Properties

Compound NameN-(3-methoxyphenyl)-4-[4-(quinolin-8-ylsulfonylmethyl)benzoyl]piperazine-1-carboxamide
PubChem CID157183711
Molecular FormulaC29H28N4O5S
Molecular Weight544.63 g/mol
Exact Mass544.18
IUPAC NameN-(3-methoxyphenyl)-4-[4-(quinolin-8-ylsulfonylmethyl)benzoyl]piperazine-1-carboxamide
SMILESCOc1cccc(NC(=O)N2CCN(C(=O)c3ccc(CS(=O)(=O)c4cccc5cccnc45)cc3)CC2)c1
InChIInChI=1S/C29H28N4O5S/c1-38-25-8-3-7-24(19-25)31-29(35)33-17-15-32(16-18-33)28(34)23-12-10-21(11-13-23)20-39(36,37)26-9-2-5-22-6-4-14-30-27(22)26/h2-14,19H,15-18,20H2,1H3,(H,31,35)
InChIKeyXGOBFVSVZYONHE-UHFFFAOYSA-N
XLogP4.21
TPSA108.91 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500544.63
LogP ≤ 54.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

Gsk-256066
CID 9827968
4-[(3-Methoxyphenyl)amino]-6-(methylsulfonyl)quinoline-3-carboxamide
CID 11280182
6-(Benzenesulfonyl)-4-(3-methoxyanilino)-8-methylquinoline-3-carboxamide
CID 11293791
4-(3-Methoxyanilino)-6-(4-methoxyphenyl)sulfonylquinoline-3-carboxamide
CID 11397103
6-[3-(Dimethylcarbamoyl)phenyl]sulfonyl-4-(3-methoxyanilino)quinoline-3-carboxamide
CID 45485435
6-(Benzenesulfonyl)-4-(3-methoxyanilino)quinoline-3-carboxamide
CID 11750855
N-[4-[[4-(2-methoxyphenyl)-1-piperazinyl]carbonyl]phenyl]-8-quinolinesulfonamide
CID 49854703
4-[2-(7-cyclobutyloxy-3,4-dihydro-2H-quinolin-1-yl)ethyl]-N-[(5-ethylsulfonyl-2-pyridinyl)methyl]benzamide
CID 164619540
N-(3-methoxyphenyl)-4-{[(quinolin-8-ylsulfonyl)amino]methyl}cyclohexanecarboxamide
CID 20880559
6-Cyclopentylsulfonyl-4-(3-methoxyanilino)quinoline-3-carboxamide
CID 45485427
N-[(5-ethylsulfonyl-2-pyridinyl)methyl]-4-[2-(7-propan-2-yloxy-3,4-dihydro-2H-quinolin-1-yl)ethyl]benzamide
CID 164621679
N-[(5-ethylsulfonyl-2-pyridinyl)methyl]-4-[2-[7-(oxetan-3-yloxy)-3,4-dihydro-2H-quinolin-1-yl]ethyl]benzamide
CID 164622834

Frequently Asked Questions

What is the IUPAC name of N-(3-methoxyphenyl)-4-[4-(quinolin-8-ylsulfonylmethyl)benzoyl]piperazine-1-carboxamide?
The IUPAC name of N-(3-methoxyphenyl)-4-[4-(quinolin-8-ylsulfonylmethyl)benzoyl]piperazine-1-carboxamide (CID 157183711) is N-(3-methoxyphenyl)-4-[4-(quinolin-8-ylsulfonylmethyl)benzoyl]piperazine-1-carboxamide.
What is the SMILES notation for N-(3-methoxyphenyl)-4-[4-(quinolin-8-ylsulfonylmethyl)benzoyl]piperazine-1-carboxamide?
The canonical SMILES for N-(3-methoxyphenyl)-4-[4-(quinolin-8-ylsulfonylmethyl)benzoyl]piperazine-1-carboxamide is COc1cccc(NC(=O)N2CCN(C(=O)c3ccc(CS(=O)(=O)c4cccc5cccnc45)cc3)CC2)c1.
What is the InChIKey of N-(3-methoxyphenyl)-4-[4-(quinolin-8-ylsulfonylmethyl)benzoyl]piperazine-1-carboxamide?
The InChIKey is XGOBFVSVZYONHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H28N4O5S/c1-38-25-8-3-7-24(19-25)31-29(35)33-17-15-32(16-18-33)28(34)23-12-10-21(11-13-23)20-39(36,37)26-9-2-5-22-6-4-14-30-27(22)26/h2-14,19H,15-18,20H2,1H3,(H,31,35).
What are the key properties of N-(3-methoxyphenyl)-4-[4-(quinolin-8-ylsulfonylmethyl)benzoyl]piperazine-1-carboxamide?
N-(3-methoxyphenyl)-4-[4-(quinolin-8-ylsulfonylmethyl)benzoyl]piperazine-1-carboxamide has a molecular weight of 544.63 g/mol, XLogP of 4.21, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-methoxyphenyl)-4-[4-(quinolin-8-ylsulfonylmethyl)benzoyl]piperazine-1-carboxamide is sourced from PubChem (CID 157183711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).