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

C26H35N3O3S — CID 118023744

IUPACN-[1-[(3S,4S)-4-benzyl-3-(cyclobutylamino)-3,4-dihydro-2H-chromen-6-yl]azetidin-3-yl]propane-1-sulfonamide
SMILESCCCS(=O)(=O)NC1CN(c2ccc3c(c2)[C@H](Cc2ccccc2)[C@H](NC2CCC2)CO3)C1
InChIInChI=1S/C26H35N3O3S/c1-2-13-33(30,31)28-21-16-29(17-21)22-11-12-26-24(15-22)23(14-19-7-4-3-5-8-19)25(18-32-26)27-20-9-6-10-20/h3-5,7-8,11-12,15,20-21,23,25,27-28H,2,6,9-10,13-14,16-18H2,1H3/t23-,25+/m0/s1
InChIKeyGFQCJUBVCJONKS-UKILVPOCSA-N
MW469.65 g/mol
LogP3.43
Rot. Bonds9

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

N-[1-[(3S,4S)-4-benzyl-3-(cyclobutylamino)-3,4-dihydro-2H-chromen-6-yl]azetidin-3-yl]propane-1-sulfonamide (PubChem CID 118023744) has the molecular formula C26H35N3O3S and a molecular weight of 469.65 g/mol. Its IUPAC name is N-[1-[(3S,4S)-4-benzyl-3-(cyclobutylamino)-3,4-dihydro-2H-chromen-6-yl]azetidin-3-yl]propane-1-sulfonamide.

Molecular Properties

Compound NameN-[1-[(3S,4S)-4-benzyl-3-(cyclobutylamino)-3,4-dihydro-2H-chromen-6-yl]azetidin-3-yl]propane-1-sulfonamide
PubChem CID118023744
Molecular FormulaC26H35N3O3S
Molecular Weight469.65 g/mol
Exact Mass469.24
IUPAC NameN-[1-[(3S,4S)-4-benzyl-3-(cyclobutylamino)-3,4-dihydro-2H-chromen-6-yl]azetidin-3-yl]propane-1-sulfonamide
SMILESCCCS(=O)(=O)NC1CN(c2ccc3c(c2)[C@H](Cc2ccccc2)[C@H](NC2CCC2)CO3)C1
InChIInChI=1S/C26H35N3O3S/c1-2-13-33(30,31)28-21-16-29(17-21)22-11-12-26-24(15-22)23(14-19-7-4-3-5-8-19)25(18-32-26)27-20-9-6-10-20/h3-5,7-8,11-12,15,20-21,23,25,27-28H,2,6,9-10,13-14,16-18H2,1H3/t23-,25+/m0/s1
InChIKeyGFQCJUBVCJONKS-UKILVPOCSA-N
XLogP3.43
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.65
LogP ≤ 53.43
H-Bond Donors ≤ 52
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-(diethylamino)-3,4-dihydro-2H-chromen-6-yl]azetidin-3-yl]propane-1-sulfonamide
CID 118023343
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-[[4-benzyl-3-(2-cyclobutylethyl)-3,4-dihydro-2H-chromen-6-yl]methyl]-1-methylimidazole-4-sulfonamide
CID 159662109
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-[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-[[8-benzyl-7-(cyclopropylamino)-5,6,7,8-tetrahydronaphthalen-2-yl]methyl]propane-1-sulfonamide;hydrochloride
CID 66745253
N-[2-[[(3S,4S)-4-benzyl-3-(methylamino)-3,4-dihydro-2H-chromen-6-yl]oxy]ethyl]-1-methylimidazole-4-sulfonamide
CID 71245618
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

Frequently Asked Questions

What is the IUPAC name of N-[1-[(3S,4S)-4-benzyl-3-(cyclobutylamino)-3,4-dihydro-2H-chromen-6-yl]azetidin-3-yl]propane-1-sulfonamide?
The IUPAC name of N-[1-[(3S,4S)-4-benzyl-3-(cyclobutylamino)-3,4-dihydro-2H-chromen-6-yl]azetidin-3-yl]propane-1-sulfonamide (CID 118023744) is N-[1-[(3S,4S)-4-benzyl-3-(cyclobutylamino)-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-(cyclobutylamino)-3,4-dihydro-2H-chromen-6-yl]azetidin-3-yl]propane-1-sulfonamide?
The canonical SMILES for N-[1-[(3S,4S)-4-benzyl-3-(cyclobutylamino)-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](NC2CCC2)CO3)C1.
What is the InChIKey of N-[1-[(3S,4S)-4-benzyl-3-(cyclobutylamino)-3,4-dihydro-2H-chromen-6-yl]azetidin-3-yl]propane-1-sulfonamide?
The InChIKey is GFQCJUBVCJONKS-UKILVPOCSA-N. The full InChI is InChI=1S/C26H35N3O3S/c1-2-13-33(30,31)28-21-16-29(17-21)22-11-12-26-24(15-22)23(14-19-7-4-3-5-8-19)25(18-32-26)27-20-9-6-10-20/h3-5,7-8,11-12,15,20-21,23,25,27-28H,2,6,9-10,13-14,16-18H2,1H3/t23-,25+/m0/s1.
What are the key properties of N-[1-[(3S,4S)-4-benzyl-3-(cyclobutylamino)-3,4-dihydro-2H-chromen-6-yl]azetidin-3-yl]propane-1-sulfonamide?
N-[1-[(3S,4S)-4-benzyl-3-(cyclobutylamino)-3,4-dihydro-2H-chromen-6-yl]azetidin-3-yl]propane-1-sulfonamide has a molecular weight of 469.65 g/mol, XLogP of 3.43, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[(3S,4S)-4-benzyl-3-(cyclobutylamino)-3,4-dihydro-2H-chromen-6-yl]azetidin-3-yl]propane-1-sulfonamide is sourced from PubChem (CID 118023744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).