(3R)-N-(3-methylsulfonylpropyl)-3,4-dihydro-2H-chromene-3-carboxamide

C14H19NO4S — CID 95644954

IUPAC(3R)-N-(3-methylsulfonylpropyl)-3,4-dihydro-2H-chromene-3-carboxamide
SMILESCS(=O)(=O)CCCNC(=O)[C@H]1COc2ccccc2C1
InChIInChI=1S/C14H19NO4S/c1-20(17,18)8-4-7-15-14(16)12-9-11-5-2-3-6-13(11)19-10-12/h2-3,5-6,12H,4,7-10H2,1H3,(H,15,16)/t12-/m1/s1
InChIKeyXRNJELAHQZXYTJ-GFCCVEGCSA-N
MW297.38 g/mol
LogP0.79
Rot. Bonds5

About (3R)-N-(3-methylsulfonylpropyl)-3,4-dihydro-2H-chromene-3-carboxamide

(3R)-N-(3-methylsulfonylpropyl)-3,4-dihydro-2H-chromene-3-carboxamide (PubChem CID 95644954) has the molecular formula C14H19NO4S and a molecular weight of 297.38 g/mol. Its IUPAC name is (3R)-N-(3-methylsulfonylpropyl)-3,4-dihydro-2H-chromene-3-carboxamide.

Molecular Properties

Compound Name(3R)-N-(3-methylsulfonylpropyl)-3,4-dihydro-2H-chromene-3-carboxamide
PubChem CID95644954
Molecular FormulaC14H19NO4S
Molecular Weight297.38 g/mol
Exact Mass297.10
IUPAC Name(3R)-N-(3-methylsulfonylpropyl)-3,4-dihydro-2H-chromene-3-carboxamide
SMILESCS(=O)(=O)CCCNC(=O)[C@H]1COc2ccccc2C1
InChIInChI=1S/C14H19NO4S/c1-20(17,18)8-4-7-15-14(16)12-9-11-5-2-3-6-13(11)19-10-12/h2-3,5-6,12H,4,7-10H2,1H3,(H,15,16)/t12-/m1/s1
InChIKeyXRNJELAHQZXYTJ-GFCCVEGCSA-N
XLogP0.79
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.38
LogP ≤ 50.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

N-(4-hydroxybutyl)-3,4-dihydro-2H-chromene-3-carboxamide
CID 106843420
4-(3,4-dihydro-2H-chromene-3-carbonylamino)butanoic acid
CID 43241764
N-(3-phenylpropyl)-3,4-dihydro-2H-chromene-3-carboxamide
CID 22578103
N-(3-propan-2-yloxypropyl)-3,4-dihydro-2H-chromene-3-carboxamide
CID 22578122
N-(3-cyanopropyl)-3,4-dihydro-2H-chromene-3-carboxamide
CID 63589285
6-(3,4-dihydro-2H-chromene-3-carbonylamino)hexanoic acid
CID 43241983
N-ethyl-3,4-dihydro-2H-chromene-3-carboxamide
CID 42891679
N-(4-cyanobutyl)-3,4-dihydro-2H-chromene-3-carboxamide
CID 63284588
N-[2-(4-methylpiperazin-1-yl)ethyl]-3,4-dihydro-2H-chromene-3-carboxamide
CID 22578144
(3S)-N-[3-(3,5-dimethyl-1,2-oxazol-4-yl)propyl]-3,4-dihydro-2H-chromene-3-carboxamide
CID 97029666
(3R)-N-benzyl-3,4-dihydro-2H-chromene-3-carboxamide
CID 9243365
N-(cyclopropylmethyl)-3,4-dihydro-2H-chromene-3-carboxamide
CID 175826677

Frequently Asked Questions

What is the IUPAC name of (3R)-N-(3-methylsulfonylpropyl)-3,4-dihydro-2H-chromene-3-carboxamide?
The IUPAC name of (3R)-N-(3-methylsulfonylpropyl)-3,4-dihydro-2H-chromene-3-carboxamide (CID 95644954) is (3R)-N-(3-methylsulfonylpropyl)-3,4-dihydro-2H-chromene-3-carboxamide.
What is the SMILES notation for (3R)-N-(3-methylsulfonylpropyl)-3,4-dihydro-2H-chromene-3-carboxamide?
The canonical SMILES for (3R)-N-(3-methylsulfonylpropyl)-3,4-dihydro-2H-chromene-3-carboxamide is CS(=O)(=O)CCCNC(=O)[C@H]1COc2ccccc2C1.
What is the InChIKey of (3R)-N-(3-methylsulfonylpropyl)-3,4-dihydro-2H-chromene-3-carboxamide?
The InChIKey is XRNJELAHQZXYTJ-GFCCVEGCSA-N. The full InChI is InChI=1S/C14H19NO4S/c1-20(17,18)8-4-7-15-14(16)12-9-11-5-2-3-6-13(11)19-10-12/h2-3,5-6,12H,4,7-10H2,1H3,(H,15,16)/t12-/m1/s1.
What are the key properties of (3R)-N-(3-methylsulfonylpropyl)-3,4-dihydro-2H-chromene-3-carboxamide?
(3R)-N-(3-methylsulfonylpropyl)-3,4-dihydro-2H-chromene-3-carboxamide has a molecular weight of 297.38 g/mol, XLogP of 0.79, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-N-(3-methylsulfonylpropyl)-3,4-dihydro-2H-chromene-3-carboxamide is sourced from PubChem (CID 95644954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).