(3R)-1-[(1-acetyl-3,4-dihydro-2H-quinolin-6-yl)sulfonyl]-N-[(2S)-butan-2-yl]piperidine-3-carboxamide

C21H31N3O4S — CID 92714855

IUPAC(3R)-1-[(1-acetyl-3,4-dihydro-2H-quinolin-6-yl)sulfonyl]-N-[(2S)-butan-2-yl]piperidine-3-carboxamide
SMILESCC[C@H](C)NC(=O)[C@@H]1CCCN(S(=O)(=O)c2ccc3c(c2)CCCN3C(C)=O)C1
InChIInChI=1S/C21H31N3O4S/c1-4-15(2)22-21(26)18-8-5-11-23(14-18)29(27,28)19-9-10-20-17(13-19)7-6-12-24(20)16(3)25/h9-10,13,15,18H,4-8,11-12,14H2,1-3H3,(H,22,26)/t15-,18+/m0/s1
InChIKeyHCNOKDAGYVBEPU-MAUKXSAKSA-N
MW421.56 g/mol
LogP2.30
Rot. Bonds5

About (3R)-1-[(1-acetyl-3,4-dihydro-2H-quinolin-6-yl)sulfonyl]-N-[(2S)-butan-2-yl]piperidine-3-carboxamide

(3R)-1-[(1-acetyl-3,4-dihydro-2H-quinolin-6-yl)sulfonyl]-N-[(2S)-butan-2-yl]piperidine-3-carboxamide (PubChem CID 92714855) has the molecular formula C21H31N3O4S and a molecular weight of 421.56 g/mol. Its IUPAC name is (3R)-1-[(1-acetyl-3,4-dihydro-2H-quinolin-6-yl)sulfonyl]-N-[(2S)-butan-2-yl]piperidine-3-carboxamide.

Molecular Properties

Compound Name(3R)-1-[(1-acetyl-3,4-dihydro-2H-quinolin-6-yl)sulfonyl]-N-[(2S)-butan-2-yl]piperidine-3-carboxamide
PubChem CID92714855
Molecular FormulaC21H31N3O4S
Molecular Weight421.56 g/mol
Exact Mass421.20
IUPAC Name(3R)-1-[(1-acetyl-3,4-dihydro-2H-quinolin-6-yl)sulfonyl]-N-[(2S)-butan-2-yl]piperidine-3-carboxamide
SMILESCC[C@H](C)NC(=O)[C@@H]1CCCN(S(=O)(=O)c2ccc3c(c2)CCCN3C(C)=O)C1
InChIInChI=1S/C21H31N3O4S/c1-4-15(2)22-21(26)18-8-5-11-23(14-18)29(27,28)19-9-10-20-17(13-19)7-6-12-24(20)16(3)25/h9-10,13,15,18H,4-8,11-12,14H2,1-3H3,(H,22,26)/t15-,18+/m0/s1
InChIKeyHCNOKDAGYVBEPU-MAUKXSAKSA-N
XLogP2.30
TPSA86.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.56
LogP ≤ 52.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[(2R)-butan-2-yl]-1-[[1-(cyclobutanecarbonyl)-3,4-dihydro-2H-quinolin-6-yl]sulfonyl]piperidine-4-carboxamide
CID 92877058
(3R)-1-[(1-acetyl-3,4-dihydro-2H-quinolin-6-yl)sulfonyl]-N-(2-fluorophenyl)piperidine-3-carboxamide
CID 92714866
(3S)-1-[(1-acetyl-3,4-dihydro-2H-quinolin-6-yl)sulfonyl]-N-(3-bromophenyl)piperidine-3-carboxamide
CID 92714921
1-[(1-acetyl-3,4-dihydro-2H-quinolin-6-yl)sulfonyl]-N-(furan-2-ylmethyl)piperidine-3-carboxamide
CID 22583517
1-[(1-acetyl-3,4-dihydro-2H-quinolin-6-yl)sulfonyl]-N-(4-chloro-2-methylphenyl)piperidine-3-carboxamide
CID 22583508
(3S)-1-[(1-acetyl-3,4-dihydro-2H-quinolin-6-yl)sulfonyl]-N-(1,3-benzodioxol-5-ylmethyl)piperidine-3-carboxamide
CID 92714875
1-[(1-acetyl-3,4-dihydro-2H-quinolin-6-yl)sulfonyl]-N-[(3-methoxyphenyl)methyl]piperidine-3-carboxamide
CID 22583528
(3S)-N-[(2R)-butan-2-yl]-1-(4-fluorophenyl)sulfonylpiperidine-3-carboxamide
CID 40554296
1-acetyl-N-butan-2-yl-3,4-dihydro-2H-quinoline-6-sulfonamide
CID 60681169
1-[6-(4-butan-2-ylpiperazin-1-yl)sulfonyl-3,4-dihydro-2H-quinolin-1-yl]ethanone
CID 113073014
(3R)-N-[(2R)-butan-2-yl]-1-(4-methoxyphenyl)sulfonylpiperidine-3-carboxamide
CID 6549496
(3R)-1-[(1-acetyl-3,4-dihydro-2H-quinolin-6-yl)sulfonyl]-N-[2-(1H-benzimidazol-2-yl)ethyl]piperidine-3-carboxamide
CID 92714924

Frequently Asked Questions

What is the IUPAC name of (3R)-1-[(1-acetyl-3,4-dihydro-2H-quinolin-6-yl)sulfonyl]-N-[(2S)-butan-2-yl]piperidine-3-carboxamide?
The IUPAC name of (3R)-1-[(1-acetyl-3,4-dihydro-2H-quinolin-6-yl)sulfonyl]-N-[(2S)-butan-2-yl]piperidine-3-carboxamide (CID 92714855) is (3R)-1-[(1-acetyl-3,4-dihydro-2H-quinolin-6-yl)sulfonyl]-N-[(2S)-butan-2-yl]piperidine-3-carboxamide.
What is the SMILES notation for (3R)-1-[(1-acetyl-3,4-dihydro-2H-quinolin-6-yl)sulfonyl]-N-[(2S)-butan-2-yl]piperidine-3-carboxamide?
The canonical SMILES for (3R)-1-[(1-acetyl-3,4-dihydro-2H-quinolin-6-yl)sulfonyl]-N-[(2S)-butan-2-yl]piperidine-3-carboxamide is CC[C@H](C)NC(=O)[C@@H]1CCCN(S(=O)(=O)c2ccc3c(c2)CCCN3C(C)=O)C1.
What is the InChIKey of (3R)-1-[(1-acetyl-3,4-dihydro-2H-quinolin-6-yl)sulfonyl]-N-[(2S)-butan-2-yl]piperidine-3-carboxamide?
The InChIKey is HCNOKDAGYVBEPU-MAUKXSAKSA-N. The full InChI is InChI=1S/C21H31N3O4S/c1-4-15(2)22-21(26)18-8-5-11-23(14-18)29(27,28)19-9-10-20-17(13-19)7-6-12-24(20)16(3)25/h9-10,13,15,18H,4-8,11-12,14H2,1-3H3,(H,22,26)/t15-,18+/m0/s1.
What are the key properties of (3R)-1-[(1-acetyl-3,4-dihydro-2H-quinolin-6-yl)sulfonyl]-N-[(2S)-butan-2-yl]piperidine-3-carboxamide?
(3R)-1-[(1-acetyl-3,4-dihydro-2H-quinolin-6-yl)sulfonyl]-N-[(2S)-butan-2-yl]piperidine-3-carboxamide has a molecular weight of 421.56 g/mol, XLogP of 2.30, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-1-[(1-acetyl-3,4-dihydro-2H-quinolin-6-yl)sulfonyl]-N-[(2S)-butan-2-yl]piperidine-3-carboxamide is sourced from PubChem (CID 92714855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).