1-(3-amino-4-benzyl-3,4-dihydro-2H-chromen-6-yl)-3-[3-(sulfinatoamino)propyl]azetidine

C22H28N3O3S- — CID 118024993

IUPAC1-(3-amino-4-benzyl-3,4-dihydro-2H-chromen-6-yl)-3-[3-(sulfinatoamino)propyl]azetidine
SMILESNC1COc2ccc(N3CC(CCCNS(=O)[O-])C3)cc2C1Cc1ccccc1
InChIInChI=1S/C22H29N3O3S/c23-21-15-28-22-9-8-18(25-13-17(14-25)7-4-10-24-29(26)27)12-20(22)19(21)11-16-5-2-1-3-6-16/h1-3,5-6,8-9,12,17,19,21,24H,4,7,10-11,13-15,23H2,(H,26,27)/p-1
InChIKeyUIKIAQGTEFBASI-UHFFFAOYSA-M
MW414.55 g/mol
LogP2.33
Rot. Bonds8

About 1-(3-amino-4-benzyl-3,4-dihydro-2H-chromen-6-yl)-3-[3-(sulfinatoamino)propyl]azetidine

1-(3-amino-4-benzyl-3,4-dihydro-2H-chromen-6-yl)-3-[3-(sulfinatoamino)propyl]azetidine (PubChem CID 118024993) has the molecular formula C22H28N3O3S- and a molecular weight of 414.55 g/mol. Its IUPAC name is 1-(3-amino-4-benzyl-3,4-dihydro-2H-chromen-6-yl)-3-[3-(sulfinatoamino)propyl]azetidine.

Molecular Properties

Compound Name1-(3-amino-4-benzyl-3,4-dihydro-2H-chromen-6-yl)-3-[3-(sulfinatoamino)propyl]azetidine
PubChem CID118024993
Molecular FormulaC22H28N3O3S-
Molecular Weight414.55 g/mol
Exact Mass414.19
IUPAC Name1-(3-amino-4-benzyl-3,4-dihydro-2H-chromen-6-yl)-3-[3-(sulfinatoamino)propyl]azetidine
SMILESNC1COc2ccc(N3CC(CCCNS(=O)[O-])C3)cc2C1Cc1ccccc1
InChIInChI=1S/C22H29N3O3S/c23-21-15-28-22-9-8-18(25-13-17(14-25)7-4-10-24-29(26)27)12-20(22)19(21)11-16-5-2-1-3-6-16/h1-3,5-6,8-9,12,17,19,21,24H,4,7,10-11,13-15,23H2,(H,26,27)/p-1
InChIKeyUIKIAQGTEFBASI-UHFFFAOYSA-M
XLogP2.33
TPSA90.65 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.55
LogP ≤ 52.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'sulfinic_acid', 'substructure': 'N/A'}

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Launch Full Analysis

Related Compounds

ethyl 2-[6-(3-aminoazetidin-1-yl)-4-benzyl-3,4-dihydro-2H-chromen-3-yl]acetate
CID 149079669
1-[4-benzyl-7-fluoro-3-(methylamino)-3,4-dihydro-2H-chromen-6-yl]-3-[3-(sulfinoamino)propyl]azetidine
CID 118024628
1-[4-benzyl-3-(2-cyclopropylethyl)-3,4-dihydro-2H-chromen-6-yl]-3-(propylsulfonylmethyl)azetidine
CID 147213439
N-[1-[(3R,4R)-4-benzyl-3-(methylamino)-3,4-dihydro-2H-chromen-6-yl]azetidin-3-yl]-1-cyclopropylmethanesulfonamide
CID 118023151
N-[1-[(3S,4S)-4-benzyl-3-(cyclobutylamino)-3,4-dihydro-2H-chromen-6-yl]azetidin-3-yl]propane-1-sulfonamide
CID 118023744
N-[1-[(3S,4S)-4-benzyl-3-(diethylamino)-3,4-dihydro-2H-chromen-6-yl]azetidin-3-yl]propane-1-sulfonamide
CID 118023343
N-[(3-amino-4-benzyl-3,4-dihydro-2H-chromen-6-yl)methyl]-1-methylpyrazole-3-sulfonamide
CID 71249937
N-[(3-amino-4-benzyl-3,4-dihydro-2H-chromen-6-yl)methyl]thiophene-3-sulfonamide
CID 71249940
N-[(3-amino-4-benzyl-3,4-dihydro-2H-chromen-6-yl)methyl]-1,5-dimethylpyrazole-4-sulfonamide
CID 71494904
N-[(3-amino-4-benzyl-3,4-dihydro-2H-chromen-6-yl)methyl]-1-ethylpyrazole-4-sulfonamide
CID 71249949
(3R,4S)-3,4-dibenzyloxolan-2-one
CID 14546898
N-[[(3R,4R)-4-benzyl-3-(methylamino)-3,4-dihydro-2H-chromen-6-yl]methyl]ethanesulfonamide
CID 71245327

Frequently Asked Questions

What is the IUPAC name of 1-(3-amino-4-benzyl-3,4-dihydro-2H-chromen-6-yl)-3-[3-(sulfinatoamino)propyl]azetidine?
The IUPAC name of 1-(3-amino-4-benzyl-3,4-dihydro-2H-chromen-6-yl)-3-[3-(sulfinatoamino)propyl]azetidine (CID 118024993) is 1-(3-amino-4-benzyl-3,4-dihydro-2H-chromen-6-yl)-3-[3-(sulfinatoamino)propyl]azetidine.
What is the SMILES notation for 1-(3-amino-4-benzyl-3,4-dihydro-2H-chromen-6-yl)-3-[3-(sulfinatoamino)propyl]azetidine?
The canonical SMILES for 1-(3-amino-4-benzyl-3,4-dihydro-2H-chromen-6-yl)-3-[3-(sulfinatoamino)propyl]azetidine is NC1COc2ccc(N3CC(CCCNS(=O)[O-])C3)cc2C1Cc1ccccc1.
What is the InChIKey of 1-(3-amino-4-benzyl-3,4-dihydro-2H-chromen-6-yl)-3-[3-(sulfinatoamino)propyl]azetidine?
The InChIKey is UIKIAQGTEFBASI-UHFFFAOYSA-M. The full InChI is InChI=1S/C22H29N3O3S/c23-21-15-28-22-9-8-18(25-13-17(14-25)7-4-10-24-29(26)27)12-20(22)19(21)11-16-5-2-1-3-6-16/h1-3,5-6,8-9,12,17,19,21,24H,4,7,10-11,13-15,23H2,(H,26,27)/p-1.
What are the key properties of 1-(3-amino-4-benzyl-3,4-dihydro-2H-chromen-6-yl)-3-[3-(sulfinatoamino)propyl]azetidine?
1-(3-amino-4-benzyl-3,4-dihydro-2H-chromen-6-yl)-3-[3-(sulfinatoamino)propyl]azetidine has a molecular weight of 414.55 g/mol, XLogP of 2.33, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-amino-4-benzyl-3,4-dihydro-2H-chromen-6-yl)-3-[3-(sulfinatoamino)propyl]azetidine is sourced from PubChem (CID 118024993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).