(3R)-N-[(4S)-2,2-dimethyl-3,4-dihydrochromen-4-yl]-1-ethylsulfonylpiperidine-3-carboxamide

C19H28N2O4S — CID 125042763

IUPAC(3R)-N-[(4S)-2,2-dimethyl-3,4-dihydrochromen-4-yl]-1-ethylsulfonylpiperidine-3-carboxamide
SMILESCCS(=O)(=O)N1CCC[C@@H](C(=O)N[C@H]2CC(C)(C)Oc3ccccc32)C1
InChIInChI=1S/C19H28N2O4S/c1-4-26(23,24)21-11-7-8-14(13-21)18(22)20-16-12-19(2,3)25-17-10-6-5-9-15(16)17/h5-6,9-10,14,16H,4,7-8,11-13H2,1-3H3,(H,20,22)/t14-,16+/m1/s1
InChIKeyKRJKQGHPDHVLEB-ZBFHGGJFSA-N
MW380.51 g/mol
LogP2.47
Rot. Bonds4

About (3R)-N-[(4S)-2,2-dimethyl-3,4-dihydrochromen-4-yl]-1-ethylsulfonylpiperidine-3-carboxamide

(3R)-N-[(4S)-2,2-dimethyl-3,4-dihydrochromen-4-yl]-1-ethylsulfonylpiperidine-3-carboxamide (PubChem CID 125042763) has the molecular formula C19H28N2O4S and a molecular weight of 380.51 g/mol. Its IUPAC name is (3R)-N-[(4S)-2,2-dimethyl-3,4-dihydrochromen-4-yl]-1-ethylsulfonylpiperidine-3-carboxamide.

Molecular Properties

Compound Name(3R)-N-[(4S)-2,2-dimethyl-3,4-dihydrochromen-4-yl]-1-ethylsulfonylpiperidine-3-carboxamide
PubChem CID125042763
Molecular FormulaC19H28N2O4S
Molecular Weight380.51 g/mol
Exact Mass380.18
IUPAC Name(3R)-N-[(4S)-2,2-dimethyl-3,4-dihydrochromen-4-yl]-1-ethylsulfonylpiperidine-3-carboxamide
SMILESCCS(=O)(=O)N1CCC[C@@H](C(=O)N[C@H]2CC(C)(C)Oc3ccccc32)C1
InChIInChI=1S/C19H28N2O4S/c1-4-26(23,24)21-11-7-8-14(13-21)18(22)20-16-12-19(2,3)25-17-10-6-5-9-15(16)17/h5-6,9-10,14,16H,4,7-8,11-13H2,1-3H3,(H,20,22)/t14-,16+/m1/s1
InChIKeyKRJKQGHPDHVLEB-ZBFHGGJFSA-N
XLogP2.47
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.51
LogP ≤ 52.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-(2,2-dimethyl-3,4-dihydrochromen-4-yl)-1-thiophen-2-ylsulfonylpiperidine-3-carboxamide
CID 132670286
(3R)-N-[(4S)-2,2-dimethyl-3,4-dihydrochromen-4-yl]-1-methylpiperidine-3-carboxamide
CID 124595063
(3S)-N-[(4R)-2,2-dimethyl-3,4-dihydrochromen-4-yl]-1-methylpiperidine-3-carboxamide
CID 99713730
(3R)-1-methylsulfonyl-N-[(4S)-2,2,7-trimethyl-3,4-dihydrochromen-4-yl]piperidine-3-carboxamide
CID 95118604
(3S)-N-[(4S)-2,2-diethyl-3,4-dihydrochromen-4-yl]-1-(3-phenylpropylsulfonyl)piperidine-3-carboxamide
CID 125052234
(3S)-N-[(4R)-2,2-diethyl-3,4-dihydrochromen-4-yl]-1-(3-phenylpropylsulfonyl)piperidine-3-carboxamide
CID 125052232
(3S)-1-(dimethylsulfamoyl)-N-[(4R)-2,2,6-trimethyl-3,4-dihydrochromen-4-yl]piperidine-3-carboxamide
CID 95196409
(3R)-1-(dimethylsulfamoyl)-N-[(4R)-2,2,7-trimethyl-3,4-dihydrochromen-4-yl]piperidine-3-carboxamide
CID 95877743
(3R)-N-[(4S)-2,2-diethyl-3,4-dihydrochromen-4-yl]-1-(4-fluorophenyl)sulfonylpiperidine-3-carboxamide
CID 100668316
(3R)-N-[(4R)-2,2-diethyl-3,4-dihydrochromen-4-yl]-1-(4-fluorophenyl)sulfonylpiperidine-3-carboxamide
CID 100668303
N-[(4R)-2,2-dimethyl-3,4-dihydrochromen-4-yl]-1-(4-methylphenyl)sulfonylpiperidine-4-carboxamide
CID 100649231
N-[(4R)-2,2-dimethyl-3,4-dihydrochromen-4-yl]-1-(4-fluorophenyl)sulfonylpiperidine-4-carboxamide
CID 100652563

Frequently Asked Questions

What is the IUPAC name of (3R)-N-[(4S)-2,2-dimethyl-3,4-dihydrochromen-4-yl]-1-ethylsulfonylpiperidine-3-carboxamide?
The IUPAC name of (3R)-N-[(4S)-2,2-dimethyl-3,4-dihydrochromen-4-yl]-1-ethylsulfonylpiperidine-3-carboxamide (CID 125042763) is (3R)-N-[(4S)-2,2-dimethyl-3,4-dihydrochromen-4-yl]-1-ethylsulfonylpiperidine-3-carboxamide.
What is the SMILES notation for (3R)-N-[(4S)-2,2-dimethyl-3,4-dihydrochromen-4-yl]-1-ethylsulfonylpiperidine-3-carboxamide?
The canonical SMILES for (3R)-N-[(4S)-2,2-dimethyl-3,4-dihydrochromen-4-yl]-1-ethylsulfonylpiperidine-3-carboxamide is CCS(=O)(=O)N1CCC[C@@H](C(=O)N[C@H]2CC(C)(C)Oc3ccccc32)C1.
What is the InChIKey of (3R)-N-[(4S)-2,2-dimethyl-3,4-dihydrochromen-4-yl]-1-ethylsulfonylpiperidine-3-carboxamide?
The InChIKey is KRJKQGHPDHVLEB-ZBFHGGJFSA-N. The full InChI is InChI=1S/C19H28N2O4S/c1-4-26(23,24)21-11-7-8-14(13-21)18(22)20-16-12-19(2,3)25-17-10-6-5-9-15(16)17/h5-6,9-10,14,16H,4,7-8,11-13H2,1-3H3,(H,20,22)/t14-,16+/m1/s1.
What are the key properties of (3R)-N-[(4S)-2,2-dimethyl-3,4-dihydrochromen-4-yl]-1-ethylsulfonylpiperidine-3-carboxamide?
(3R)-N-[(4S)-2,2-dimethyl-3,4-dihydrochromen-4-yl]-1-ethylsulfonylpiperidine-3-carboxamide has a molecular weight of 380.51 g/mol, XLogP of 2.47, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-N-[(4S)-2,2-dimethyl-3,4-dihydrochromen-4-yl]-1-ethylsulfonylpiperidine-3-carboxamide is sourced from PubChem (CID 125042763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).