cyclopropyl-[8-[(1-ethylpyrrolidin-2-yl)methylcarbamoyl]-3,4-dihydro-2H-chromen-6-yl]methanesulfinate

C21H29N2O4S- — CID 174300316

IUPACcyclopropyl-[8-[(1-ethylpyrrolidin-2-yl)methylcarbamoyl]-3,4-dihydro-2H-chromen-6-yl]methanesulfinate
SMILESCCN1CCCC1CNC(=O)c1cc(C(C2CC2)S(=O)[O-])cc2c1OCCC2
InChIInChI=1S/C21H30N2O4S/c1-2-23-9-3-6-17(23)13-22-21(24)18-12-16(20(28(25)26)14-7-8-14)11-15-5-4-10-27-19(15)18/h11-12,14,17,20H,2-10,13H2,1H3,(H,22,24)(H,25,26)/p-1
InChIKeyQIZHDTPGHCGEHE-UHFFFAOYSA-M
MW405.54 g/mol
LogP2.56
Rot. Bonds7

About cyclopropyl-[8-[(1-ethylpyrrolidin-2-yl)methylcarbamoyl]-3,4-dihydro-2H-chromen-6-yl]methanesulfinate

cyclopropyl-[8-[(1-ethylpyrrolidin-2-yl)methylcarbamoyl]-3,4-dihydro-2H-chromen-6-yl]methanesulfinate (PubChem CID 174300316) has the molecular formula C21H29N2O4S- and a molecular weight of 405.54 g/mol. Its IUPAC name is cyclopropyl-[8-[(1-ethylpyrrolidin-2-yl)methylcarbamoyl]-3,4-dihydro-2H-chromen-6-yl]methanesulfinate.

Molecular Properties

Compound Namecyclopropyl-[8-[(1-ethylpyrrolidin-2-yl)methylcarbamoyl]-3,4-dihydro-2H-chromen-6-yl]methanesulfinate
PubChem CID174300316
Molecular FormulaC21H29N2O4S-
Molecular Weight405.54 g/mol
Exact Mass405.19
IUPAC Namecyclopropyl-[8-[(1-ethylpyrrolidin-2-yl)methylcarbamoyl]-3,4-dihydro-2H-chromen-6-yl]methanesulfinate
SMILESCCN1CCCC1CNC(=O)c1cc(C(C2CC2)S(=O)[O-])cc2c1OCCC2
InChIInChI=1S/C21H30N2O4S/c1-2-23-9-3-6-17(23)13-22-21(24)18-12-16(20(28(25)26)14-7-8-14)11-15-5-4-10-27-19(15)18/h11-12,14,17,20H,2-10,13H2,1H3,(H,22,24)(H,25,26)/p-1
InChIKeyQIZHDTPGHCGEHE-UHFFFAOYSA-M
XLogP2.56
TPSA81.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.54
LogP ≤ 52.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-[[(2S)-1-ethylpyrrolidin-2-yl]methyl]-5-(2-fluoroethyl)-2,3-dihydro-1-benzofuran-7-carboxamide
CID 10381344
N-[(1-ethylpyrrolidin-2-yl)methyl]-2-oxo-1,5,6,7-tetrahydrocyclopenta[b]pyridine-3-carboxamide
CID 51054939
N-[(1-ethylpyrrolidin-2-yl)methyl]-8-(methylsulfamoyl)-3,4-dihydro-2H-1,5-benzodioxepine-6-carboxamide
CID 20544723
N-[(1-ethylpyrrolidin-2-yl)methyl]-2,3-dihydro-1,4-benzodioxine-5-carboxamide;hydrochloride
CID 70549576
N-[(1-ethylpyrrolidin-2-yl)methyl]-3,4-dihydro-2H-1,5-benzodioxepine-6-carboxamide;phosphoric acid
CID 20544695
N-[(1-ethylpyrrolidin-2-yl)methyl]-1,3-benzodioxole-4-carboxamide
CID 54166911
2-chloro-N-[(1-ethylpyrrolidin-2-yl)methyl]-5-nitropyridine-4-carboxamide
CID 103732194
5-chloro-N-[(1-ethylpyrrolidin-2-yl)methyl]-2-fluorobenzamide
CID 47136529
N-[(1-ethylpyrrolidin-2-yl)methyl]-2,4-difluorobenzamide
CID 47007650
N-[(1-ethylpyrrolidin-2-yl)methyl]-2-iodo-5-nitrobenzamide
CID 43317557
N-[(1-ethylpyrrolidin-2-yl)methyl]-4-sulfanylthiophene-2-carboxamide
CID 107021324
4-bromo-N-[(1-ethylpyrrolidin-2-yl)methyl]-1-methylpyrrole-2-carboxamide
CID 43411282

Frequently Asked Questions

What is the IUPAC name of cyclopropyl-[8-[(1-ethylpyrrolidin-2-yl)methylcarbamoyl]-3,4-dihydro-2H-chromen-6-yl]methanesulfinate?
The IUPAC name of cyclopropyl-[8-[(1-ethylpyrrolidin-2-yl)methylcarbamoyl]-3,4-dihydro-2H-chromen-6-yl]methanesulfinate (CID 174300316) is cyclopropyl-[8-[(1-ethylpyrrolidin-2-yl)methylcarbamoyl]-3,4-dihydro-2H-chromen-6-yl]methanesulfinate.
What is the SMILES notation for cyclopropyl-[8-[(1-ethylpyrrolidin-2-yl)methylcarbamoyl]-3,4-dihydro-2H-chromen-6-yl]methanesulfinate?
The canonical SMILES for cyclopropyl-[8-[(1-ethylpyrrolidin-2-yl)methylcarbamoyl]-3,4-dihydro-2H-chromen-6-yl]methanesulfinate is CCN1CCCC1CNC(=O)c1cc(C(C2CC2)S(=O)[O-])cc2c1OCCC2.
What is the InChIKey of cyclopropyl-[8-[(1-ethylpyrrolidin-2-yl)methylcarbamoyl]-3,4-dihydro-2H-chromen-6-yl]methanesulfinate?
The InChIKey is QIZHDTPGHCGEHE-UHFFFAOYSA-M. The full InChI is InChI=1S/C21H30N2O4S/c1-2-23-9-3-6-17(23)13-22-21(24)18-12-16(20(28(25)26)14-7-8-14)11-15-5-4-10-27-19(15)18/h11-12,14,17,20H,2-10,13H2,1H3,(H,22,24)(H,25,26)/p-1.
What are the key properties of cyclopropyl-[8-[(1-ethylpyrrolidin-2-yl)methylcarbamoyl]-3,4-dihydro-2H-chromen-6-yl]methanesulfinate?
cyclopropyl-[8-[(1-ethylpyrrolidin-2-yl)methylcarbamoyl]-3,4-dihydro-2H-chromen-6-yl]methanesulfinate has a molecular weight of 405.54 g/mol, XLogP of 2.56, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for cyclopropyl-[8-[(1-ethylpyrrolidin-2-yl)methylcarbamoyl]-3,4-dihydro-2H-chromen-6-yl]methanesulfinate is sourced from PubChem (CID 174300316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).