N-[[1-(4-chlorophenyl)sulfonyl-3,4-dihydro-2H-quinolin-2-yl]methyl]-4-(thiophen-2-ylmethylamino)piperidine-1-carboxamide

C27H31ClN4O3S2 — CID 45483194

IUPACN-[[1-(4-chlorophenyl)sulfonyl-3,4-dihydro-2H-quinolin-2-yl]methyl]-4-(thiophen-2-ylmethylamino)piperidine-1-carboxamide
SMILESO=C(NCC1CCc2ccccc2N1S(=O)(=O)c1ccc(Cl)cc1)N1CCC(NCc2cccs2)CC1
InChIInChI=1S/C27H31ClN4O3S2/c28-21-8-11-25(12-9-21)37(34,35)32-23(10-7-20-4-1-2-6-26(20)32)18-30-27(33)31-15-13-22(14-16-31)29-19-24-5-3-17-36-24/h1-6,8-9,11-12,17,22-23,29H,7,10,13-16,18-19H2,(H,30,33)
InChIKeyBYQQBZFUEDMIQC-UHFFFAOYSA-N
MW559.16 g/mol
LogP4.88
Rot. Bonds7

About N-[[1-(4-chlorophenyl)sulfonyl-3,4-dihydro-2H-quinolin-2-yl]methyl]-4-(thiophen-2-ylmethylamino)piperidine-1-carboxamide

N-[[1-(4-chlorophenyl)sulfonyl-3,4-dihydro-2H-quinolin-2-yl]methyl]-4-(thiophen-2-ylmethylamino)piperidine-1-carboxamide (PubChem CID 45483194) has the molecular formula C27H31ClN4O3S2 and a molecular weight of 559.16 g/mol. Its IUPAC name is N-[[1-(4-chlorophenyl)sulfonyl-3,4-dihydro-2H-quinolin-2-yl]methyl]-4-(thiophen-2-ylmethylamino)piperidine-1-carboxamide.

Molecular Properties

Compound NameN-[[1-(4-chlorophenyl)sulfonyl-3,4-dihydro-2H-quinolin-2-yl]methyl]-4-(thiophen-2-ylmethylamino)piperidine-1-carboxamide
PubChem CID45483194
Molecular FormulaC27H31ClN4O3S2
Molecular Weight559.16 g/mol
Exact Mass558.15
IUPAC NameN-[[1-(4-chlorophenyl)sulfonyl-3,4-dihydro-2H-quinolin-2-yl]methyl]-4-(thiophen-2-ylmethylamino)piperidine-1-carboxamide
SMILESO=C(NCC1CCc2ccccc2N1S(=O)(=O)c1ccc(Cl)cc1)N1CCC(NCc2cccs2)CC1
InChIInChI=1S/C27H31ClN4O3S2/c28-21-8-11-25(12-9-21)37(34,35)32-23(10-7-20-4-1-2-6-26(20)32)18-30-27(33)31-15-13-22(14-16-31)29-19-24-5-3-17-36-24/h1-6,8-9,11-12,17,22-23,29H,7,10,13-16,18-19H2,(H,30,33)
InChIKeyBYQQBZFUEDMIQC-UHFFFAOYSA-N
XLogP4.88
TPSA81.75 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500559.16
LogP ≤ 54.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

[1-(4-chlorophenyl)sulfonyl-3,4-dihydro-2H-quinolin-2-yl]methyl N-(thiophen-2-ylmethyl)carbamate
CID 10277281
1-[2-[1-(2,4-dimethoxyphenyl)sulfonyl-3,4-dihydro-2H-quinolin-2-yl]ethylsulfonyl]-N-(thiophen-2-ylmethyl)piperidin-4-amine
CID 45483236
N-[[4-[1-(4-chlorophenyl)sulfonyl-3,4-dihydro-2H-quinolin-2-yl]phenyl]methyl]cyclopentanamine
CID 10227698
4-[(2R)-1,2,3,4-tetrahydronaphthalen-2-yl]-N-(thiophen-2-ylmethyl)piperazine-1-carboxamide
CID 126446363
[1-(4-chlorophenyl)sulfonyl-3,4-dihydro-2H-quinolin-2-yl]methyl N-(3-pyrrolidin-1-ylpropyl)carbamate
CID 10163543
cyclopropyl-[4-(thiophen-2-ylmethylamino)piperidin-1-yl]methanone
CID 43434770
(2S)-1-(4-chlorophenyl)sulfonyl-N-(thiophen-2-ylmethyl)piperidine-2-carboxamide
CID 92865542
[1-(4-chlorophenyl)sulfonyl-3,4-dihydro-2H-quinolin-2-yl]methyl 2-(hydroxymethyl)pyrrolidine-1-carboxylate
CID 20613787
[1-(4-chlorophenyl)sulfonyl-3,4-dihydro-2H-quinolin-2-yl]methyl N-(pyridin-3-ylmethyl)carbamate
CID 10277001
(3S)-3-(4-chlorophenyl)-N-(thiophen-2-ylmethyl)azepane-1-carboxamide
CID 99876754
N-[[1-(thiophen-2-ylmethyl)piperidin-4-yl]methyl]-2,3-dihydroindole-1-carboxamide
CID 49110751
1-(4-chlorophenyl)sulfonyl-2-(trifluoromethyl)-3,4-dihydro-2H-quinoline
CID 67505560

Frequently Asked Questions

What is the IUPAC name of N-[[1-(4-chlorophenyl)sulfonyl-3,4-dihydro-2H-quinolin-2-yl]methyl]-4-(thiophen-2-ylmethylamino)piperidine-1-carboxamide?
The IUPAC name of N-[[1-(4-chlorophenyl)sulfonyl-3,4-dihydro-2H-quinolin-2-yl]methyl]-4-(thiophen-2-ylmethylamino)piperidine-1-carboxamide (CID 45483194) is N-[[1-(4-chlorophenyl)sulfonyl-3,4-dihydro-2H-quinolin-2-yl]methyl]-4-(thiophen-2-ylmethylamino)piperidine-1-carboxamide.
What is the SMILES notation for N-[[1-(4-chlorophenyl)sulfonyl-3,4-dihydro-2H-quinolin-2-yl]methyl]-4-(thiophen-2-ylmethylamino)piperidine-1-carboxamide?
The canonical SMILES for N-[[1-(4-chlorophenyl)sulfonyl-3,4-dihydro-2H-quinolin-2-yl]methyl]-4-(thiophen-2-ylmethylamino)piperidine-1-carboxamide is O=C(NCC1CCc2ccccc2N1S(=O)(=O)c1ccc(Cl)cc1)N1CCC(NCc2cccs2)CC1.
What is the InChIKey of N-[[1-(4-chlorophenyl)sulfonyl-3,4-dihydro-2H-quinolin-2-yl]methyl]-4-(thiophen-2-ylmethylamino)piperidine-1-carboxamide?
The InChIKey is BYQQBZFUEDMIQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31ClN4O3S2/c28-21-8-11-25(12-9-21)37(34,35)32-23(10-7-20-4-1-2-6-26(20)32)18-30-27(33)31-15-13-22(14-16-31)29-19-24-5-3-17-36-24/h1-6,8-9,11-12,17,22-23,29H,7,10,13-16,18-19H2,(H,30,33).
What are the key properties of N-[[1-(4-chlorophenyl)sulfonyl-3,4-dihydro-2H-quinolin-2-yl]methyl]-4-(thiophen-2-ylmethylamino)piperidine-1-carboxamide?
N-[[1-(4-chlorophenyl)sulfonyl-3,4-dihydro-2H-quinolin-2-yl]methyl]-4-(thiophen-2-ylmethylamino)piperidine-1-carboxamide has a molecular weight of 559.16 g/mol, XLogP of 4.88, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[1-(4-chlorophenyl)sulfonyl-3,4-dihydro-2H-quinolin-2-yl]methyl]-4-(thiophen-2-ylmethylamino)piperidine-1-carboxamide is sourced from PubChem (CID 45483194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).