(3R)-N-[[(3S)-3,4-dihydro-2H-chromen-3-yl]methyl]-1-propylsulfonylpiperidine-3-carboxamide

C19H28N2O4S — CID 51672719

IUPAC(3R)-N-[[(3S)-3,4-dihydro-2H-chromen-3-yl]methyl]-1-propylsulfonylpiperidine-3-carboxamide
SMILESCCCS(=O)(=O)N1CCC[C@@H](C(=O)NC[C@H]2COc3ccccc3C2)C1
InChIInChI=1S/C19H28N2O4S/c1-2-10-26(23,24)21-9-5-7-17(13-21)19(22)20-12-15-11-16-6-3-4-8-18(16)25-14-15/h3-4,6,8,15,17H,2,5,7,9-14H2,1H3,(H,20,22)/t15-,17+/m0/s1
InChIKeyHXESAWJJEHBIAP-DOTOQJQBSA-N
MW380.51 g/mol
LogP1.81
Rot. Bonds6

About (3R)-N-[[(3S)-3,4-dihydro-2H-chromen-3-yl]methyl]-1-propylsulfonylpiperidine-3-carboxamide

(3R)-N-[[(3S)-3,4-dihydro-2H-chromen-3-yl]methyl]-1-propylsulfonylpiperidine-3-carboxamide (PubChem CID 51672719) has the molecular formula C19H28N2O4S and a molecular weight of 380.51 g/mol. Its IUPAC name is (3R)-N-[[(3S)-3,4-dihydro-2H-chromen-3-yl]methyl]-1-propylsulfonylpiperidine-3-carboxamide.

Molecular Properties

Compound Name(3R)-N-[[(3S)-3,4-dihydro-2H-chromen-3-yl]methyl]-1-propylsulfonylpiperidine-3-carboxamide
PubChem CID51672719
Molecular FormulaC19H28N2O4S
Molecular Weight380.51 g/mol
Exact Mass380.18
IUPAC Name(3R)-N-[[(3S)-3,4-dihydro-2H-chromen-3-yl]methyl]-1-propylsulfonylpiperidine-3-carboxamide
SMILESCCCS(=O)(=O)N1CCC[C@@H](C(=O)NC[C@H]2COc3ccccc3C2)C1
InChIInChI=1S/C19H28N2O4S/c1-2-10-26(23,24)21-9-5-7-17(13-21)19(22)20-12-15-11-16-6-3-4-8-18(16)25-14-15/h3-4,6,8,15,17H,2,5,7,9-14H2,1H3,(H,20,22)/t15-,17+/m0/s1
InChIKeyHXESAWJJEHBIAP-DOTOQJQBSA-N
XLogP1.81
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.51
LogP ≤ 51.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-(3,4-dihydro-2H-chromen-3-ylmethyl)-1-pyrimidin-2-ylpiperidine-3-carboxamide
CID 134034904
N-[(2-chlorophenyl)methyl]-1-propylsulfonylpiperidine-3-carboxamide
CID 4115045
N',N'-diphenyl-1-propylsulfonylpiperidine-3-carbohydrazide
CID 55752735
(3R)-N-[(2R)-2-phenylpropyl]-1-propylsulfonylpiperidine-3-carboxamide
CID 98679681
1-propylsulfonyl-N-(pyridin-2-ylmethyl)piperidine-3-carboxamide
CID 4532780
N-[3-(N-methylanilino)propyl]-1-propylsulfonylpiperidine-3-carboxamide
CID 3242399
N'-benzyl-N'-phenyl-1-propylsulfonylpiperidine-3-carbohydrazide
CID 55753038
N-(cyclopropylmethyl)-3,4-dihydro-2H-chromene-3-carboxamide
CID 175826677
N-(1,1-diphenylethyl)-1-propylsulfonylpiperidine-3-carboxamide
CID 56522619
N-[2-(dimethylamino)ethyl]-1-propylsulfonylpiperidine-3-carboxamide
CID 4054664
N-(4-phenyldiazenylphenyl)-1-propylsulfonylpiperidine-3-carboxamide
CID 55647265
(3S)-1-[(2,6-dichlorophenyl)methylsulfonyl]-N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]piperidine-3-carboxamide
CID 125072573

Frequently Asked Questions

What is the IUPAC name of (3R)-N-[[(3S)-3,4-dihydro-2H-chromen-3-yl]methyl]-1-propylsulfonylpiperidine-3-carboxamide?
The IUPAC name of (3R)-N-[[(3S)-3,4-dihydro-2H-chromen-3-yl]methyl]-1-propylsulfonylpiperidine-3-carboxamide (CID 51672719) is (3R)-N-[[(3S)-3,4-dihydro-2H-chromen-3-yl]methyl]-1-propylsulfonylpiperidine-3-carboxamide.
What is the SMILES notation for (3R)-N-[[(3S)-3,4-dihydro-2H-chromen-3-yl]methyl]-1-propylsulfonylpiperidine-3-carboxamide?
The canonical SMILES for (3R)-N-[[(3S)-3,4-dihydro-2H-chromen-3-yl]methyl]-1-propylsulfonylpiperidine-3-carboxamide is CCCS(=O)(=O)N1CCC[C@@H](C(=O)NC[C@H]2COc3ccccc3C2)C1.
What is the InChIKey of (3R)-N-[[(3S)-3,4-dihydro-2H-chromen-3-yl]methyl]-1-propylsulfonylpiperidine-3-carboxamide?
The InChIKey is HXESAWJJEHBIAP-DOTOQJQBSA-N. The full InChI is InChI=1S/C19H28N2O4S/c1-2-10-26(23,24)21-9-5-7-17(13-21)19(22)20-12-15-11-16-6-3-4-8-18(16)25-14-15/h3-4,6,8,15,17H,2,5,7,9-14H2,1H3,(H,20,22)/t15-,17+/m0/s1.
What are the key properties of (3R)-N-[[(3S)-3,4-dihydro-2H-chromen-3-yl]methyl]-1-propylsulfonylpiperidine-3-carboxamide?
(3R)-N-[[(3S)-3,4-dihydro-2H-chromen-3-yl]methyl]-1-propylsulfonylpiperidine-3-carboxamide has a molecular weight of 380.51 g/mol, XLogP of 1.81, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-N-[[(3S)-3,4-dihydro-2H-chromen-3-yl]methyl]-1-propylsulfonylpiperidine-3-carboxamide is sourced from PubChem (CID 51672719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).