N-[1-[(3S,4S)-4-benzyl-3-(diethylamino)-3,4-dihydro-2H-chromen-6-yl]azetidin-3-yl]propane-1-sulfonamide

C26H37N3O3S — CID 118023343

IUPACN-[1-[(3S,4S)-4-benzyl-3-(diethylamino)-3,4-dihydro-2H-chromen-6-yl]azetidin-3-yl]propane-1-sulfonamide
SMILESCCCS(=O)(=O)NC1CN(c2ccc3c(c2)[C@H](Cc2ccccc2)[C@H](N(CC)CC)CO3)C1
InChIInChI=1S/C26H37N3O3S/c1-4-14-33(30,31)27-21-17-29(18-21)22-12-13-26-24(16-22)23(15-20-10-8-7-9-11-20)25(19-32-26)28(5-2)6-3/h7-13,16,21,23,25,27H,4-6,14-15,17-19H2,1-3H3/t23-,25+/m0/s1
InChIKeyKGGVUZIBYRLORP-UKILVPOCSA-N
MW471.67 g/mol
LogP3.63
Rot. Bonds10

About N-[1-[(3S,4S)-4-benzyl-3-(diethylamino)-3,4-dihydro-2H-chromen-6-yl]azetidin-3-yl]propane-1-sulfonamide

N-[1-[(3S,4S)-4-benzyl-3-(diethylamino)-3,4-dihydro-2H-chromen-6-yl]azetidin-3-yl]propane-1-sulfonamide (PubChem CID 118023343) has the molecular formula C26H37N3O3S and a molecular weight of 471.67 g/mol. Its IUPAC name is N-[1-[(3S,4S)-4-benzyl-3-(diethylamino)-3,4-dihydro-2H-chromen-6-yl]azetidin-3-yl]propane-1-sulfonamide.

Molecular Properties

Compound NameN-[1-[(3S,4S)-4-benzyl-3-(diethylamino)-3,4-dihydro-2H-chromen-6-yl]azetidin-3-yl]propane-1-sulfonamide
PubChem CID118023343
Molecular FormulaC26H37N3O3S
Molecular Weight471.67 g/mol
Exact Mass471.26
IUPAC NameN-[1-[(3S,4S)-4-benzyl-3-(diethylamino)-3,4-dihydro-2H-chromen-6-yl]azetidin-3-yl]propane-1-sulfonamide
SMILESCCCS(=O)(=O)NC1CN(c2ccc3c(c2)[C@H](Cc2ccccc2)[C@H](N(CC)CC)CO3)C1
InChIInChI=1S/C26H37N3O3S/c1-4-14-33(30,31)27-21-17-29(18-21)22-12-13-26-24(16-22)23(15-20-10-8-7-9-11-20)25(19-32-26)28(5-2)6-3/h7-13,16,21,23,25,27H,4-6,14-15,17-19H2,1-3H3/t23-,25+/m0/s1
InChIKeyKGGVUZIBYRLORP-UKILVPOCSA-N
XLogP3.63
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.67
LogP ≤ 53.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

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-[(3R,4R)-4-benzyl-3-(methylamino)-3,4-dihydro-2H-chromen-6-yl]azetidin-3-yl]-1-cyclopropylmethanesulfonamide
CID 118023151
1-[4-benzyl-3-(2-cyclopropylethyl)-3,4-dihydro-2H-chromen-6-yl]-3-(propylsulfonylmethyl)azetidine
CID 147213439
ethyl 2-[6-(3-aminoazetidin-1-yl)-4-benzyl-3,4-dihydro-2H-chromen-3-yl]acetate
CID 149079669
N-[[(3R,4R)-4-benzyl-3-(methylamino)-3,4-dihydro-2H-chromen-6-yl]methyl]ethanesulfonamide
CID 71245327
1-(3-amino-4-benzyl-3,4-dihydro-2H-chromen-6-yl)-3-[3-(sulfinatoamino)propyl]azetidine
CID 118024993
N-[1-[7-(3-azabicyclo[3.1.0]hexan-3-yl)-8-benzyl-5,6,7,8-tetrahydronaphthalen-2-yl]azetidin-3-yl]-1-methylimidazole-4-sulfonamide
CID 123673693
N-(3,4-dihydro-2H-chromen-3-yl)propane-1-sulfonamide
CID 53006074
N-[1-[(3S,4R)-4-benzyl-7-fluoro-3-(methylamino)-3,4-dihydro-2H-chromen-6-yl]azetidin-3-yl]-1-methylpyrazole-4-sulfonamide
CID 118023844
N-[(3-amino-4-benzyl-3,4-dihydro-2H-chromen-6-yl)methyl]-1-methylpyrazole-3-sulfonamide
CID 71249937
N-[(3S)-1-[(7S,8R)-7-(azetidin-1-yl)-8-benzyl-5,6,7,8-tetrahydronaphthalen-2-yl]-2-oxopyrrolidin-3-yl]propane-1-sulfonamide
CID 118022783
N-[1-[(3R,4R)-3-(azetidin-1-yl)-4-benzyl-7-fluoro-3,4-dihydro-2H-chromen-6-yl]azetidin-3-yl]-5-fluoropyridine-3-sulfonamide
CID 118023179

Frequently Asked Questions

What is the IUPAC name of N-[1-[(3S,4S)-4-benzyl-3-(diethylamino)-3,4-dihydro-2H-chromen-6-yl]azetidin-3-yl]propane-1-sulfonamide?
The IUPAC name of N-[1-[(3S,4S)-4-benzyl-3-(diethylamino)-3,4-dihydro-2H-chromen-6-yl]azetidin-3-yl]propane-1-sulfonamide (CID 118023343) is N-[1-[(3S,4S)-4-benzyl-3-(diethylamino)-3,4-dihydro-2H-chromen-6-yl]azetidin-3-yl]propane-1-sulfonamide.
What is the SMILES notation for N-[1-[(3S,4S)-4-benzyl-3-(diethylamino)-3,4-dihydro-2H-chromen-6-yl]azetidin-3-yl]propane-1-sulfonamide?
The canonical SMILES for N-[1-[(3S,4S)-4-benzyl-3-(diethylamino)-3,4-dihydro-2H-chromen-6-yl]azetidin-3-yl]propane-1-sulfonamide is CCCS(=O)(=O)NC1CN(c2ccc3c(c2)[C@H](Cc2ccccc2)[C@H](N(CC)CC)CO3)C1.
What is the InChIKey of N-[1-[(3S,4S)-4-benzyl-3-(diethylamino)-3,4-dihydro-2H-chromen-6-yl]azetidin-3-yl]propane-1-sulfonamide?
The InChIKey is KGGVUZIBYRLORP-UKILVPOCSA-N. The full InChI is InChI=1S/C26H37N3O3S/c1-4-14-33(30,31)27-21-17-29(18-21)22-12-13-26-24(16-22)23(15-20-10-8-7-9-11-20)25(19-32-26)28(5-2)6-3/h7-13,16,21,23,25,27H,4-6,14-15,17-19H2,1-3H3/t23-,25+/m0/s1.
What are the key properties of N-[1-[(3S,4S)-4-benzyl-3-(diethylamino)-3,4-dihydro-2H-chromen-6-yl]azetidin-3-yl]propane-1-sulfonamide?
N-[1-[(3S,4S)-4-benzyl-3-(diethylamino)-3,4-dihydro-2H-chromen-6-yl]azetidin-3-yl]propane-1-sulfonamide has a molecular weight of 471.67 g/mol, XLogP of 3.63, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[(3S,4S)-4-benzyl-3-(diethylamino)-3,4-dihydro-2H-chromen-6-yl]azetidin-3-yl]propane-1-sulfonamide is sourced from PubChem (CID 118023343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).