N-[(1R)-1-(furan-2-yl)-3-phenylpropyl]-4-methyl-N-(2-phenylselanylethyl)benzenesulfonamide

C28H29NO3SSe — CID 10602487

IUPACN-[(1R)-1-(furan-2-yl)-3-phenylpropyl]-4-methyl-N-(2-phenylselanylethyl)benzenesulfonamide
SMILESCc1ccc(S(=O)(=O)N(CC[Se]c2ccccc2)[C@H](CCc2ccccc2)c2ccco2)cc1
InChIInChI=1S/C28H29NO3SSe/c1-23-14-17-25(18-15-23)33(30,31)29(20-22-34-26-11-6-3-7-12-26)27(28-13-8-21-32-28)19-16-24-9-4-2-5-10-24/h2-15,17-18,21,27H,16,19-20,22H2,1H3/t27-/m1/s1
InChIKeyKHQWTVSVHOJSMM-HHHXNRCGSA-N
MW538.57 g/mol
LogP5.40
Rot. Bonds11

About N-[(1R)-1-(furan-2-yl)-3-phenylpropyl]-4-methyl-N-(2-phenylselanylethyl)benzenesulfonamide

N-[(1R)-1-(furan-2-yl)-3-phenylpropyl]-4-methyl-N-(2-phenylselanylethyl)benzenesulfonamide (PubChem CID 10602487) has the molecular formula C28H29NO3SSe and a molecular weight of 538.57 g/mol. Its IUPAC name is N-[(1R)-1-(furan-2-yl)-3-phenylpropyl]-4-methyl-N-(2-phenylselanylethyl)benzenesulfonamide.

Molecular Properties

Compound NameN-[(1R)-1-(furan-2-yl)-3-phenylpropyl]-4-methyl-N-(2-phenylselanylethyl)benzenesulfonamide
PubChem CID10602487
Molecular FormulaC28H29NO3SSe
Molecular Weight538.57 g/mol
Exact Mass539.10
IUPAC NameN-[(1R)-1-(furan-2-yl)-3-phenylpropyl]-4-methyl-N-(2-phenylselanylethyl)benzenesulfonamide
SMILESCc1ccc(S(=O)(=O)N(CC[Se]c2ccccc2)[C@H](CCc2ccccc2)c2ccco2)cc1
InChIInChI=1S/C28H29NO3SSe/c1-23-14-17-25(18-15-23)33(30,31)29(20-22-34-26-11-6-3-7-12-26)27(28-13-8-21-32-28)19-16-24-9-4-2-5-10-24/h2-15,17-18,21,27H,16,19-20,22H2,1H3/t27-/m1/s1
InChIKeyKHQWTVSVHOJSMM-HHHXNRCGSA-N
XLogP5.40
TPSA50.52 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500538.57
LogP ≤ 55.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-[[(1R)-1-(furan-2-yl)-2-phenylmethoxyethyl]-(4-methylphenyl)sulfonylamino]ethyl 4-methylbenzenesulfonate
CID 10840784
[(2S)-2-[[(2R)-2-(furan-2-yl)-2-hydroxyethyl]-(4-methylphenyl)sulfonylamino]-3-phenylpropyl] 4-methylbenzenesulfonate
CID 46222294
N-[(2R)-2-(furan-2-yl)-3-phenylpropyl]-4-methylbenzenesulfonamide
CID 101158085
N-[(1R,2R)-2-hydroxy-1,2-diphenylethyl]-4-methyl-N-(3-phenylpropyl)benzenesulfonamide
CID 102151911
4-methyl-N-(2-phenylethyl)-N-(1-phenylmethoxyprop-2-enyl)benzenesulfonamide
CID 11223942
N-(furan-2-ylmethylideneamino)-2-[(4-methylphenyl)sulfonyl-(2-phenylethyl)amino]acetamide
CID 3130105
N-(furan-2-ylmethyl)-2-[(4-methylphenyl)sulfonyl-(2-methylpropyl)amino]-N-(2-phenylethyl)acetamide
CID 3904108
N-(4-methylphenyl)sulfonyl-N-phenylfuran-2-carboxamide
CID 19210436
(2S)-2-[benzyl-(4-methylphenyl)sulfonylamino]-3-phenylpropanoic acid
CID 11825728
N,N-bis[2-[benzyl-(4-methylphenyl)sulfonylamino]ethyl]-4-methylbenzenesulfonamide
CID 10700219
4-methyl-N-(2-phenylethyl)-N-[(E)-prop-1-enyl]benzenesulfonamide
CID 101156823
(2S)-2-[chloromethyl-(4-methylphenyl)sulfonylamino]-3-phenylpropanoic acid
CID 67737076

Frequently Asked Questions

What is the IUPAC name of N-[(1R)-1-(furan-2-yl)-3-phenylpropyl]-4-methyl-N-(2-phenylselanylethyl)benzenesulfonamide?
The IUPAC name of N-[(1R)-1-(furan-2-yl)-3-phenylpropyl]-4-methyl-N-(2-phenylselanylethyl)benzenesulfonamide (CID 10602487) is N-[(1R)-1-(furan-2-yl)-3-phenylpropyl]-4-methyl-N-(2-phenylselanylethyl)benzenesulfonamide.
What is the SMILES notation for N-[(1R)-1-(furan-2-yl)-3-phenylpropyl]-4-methyl-N-(2-phenylselanylethyl)benzenesulfonamide?
The canonical SMILES for N-[(1R)-1-(furan-2-yl)-3-phenylpropyl]-4-methyl-N-(2-phenylselanylethyl)benzenesulfonamide is Cc1ccc(S(=O)(=O)N(CC[Se]c2ccccc2)[C@H](CCc2ccccc2)c2ccco2)cc1.
What is the InChIKey of N-[(1R)-1-(furan-2-yl)-3-phenylpropyl]-4-methyl-N-(2-phenylselanylethyl)benzenesulfonamide?
The InChIKey is KHQWTVSVHOJSMM-HHHXNRCGSA-N. The full InChI is InChI=1S/C28H29NO3SSe/c1-23-14-17-25(18-15-23)33(30,31)29(20-22-34-26-11-6-3-7-12-26)27(28-13-8-21-32-28)19-16-24-9-4-2-5-10-24/h2-15,17-18,21,27H,16,19-20,22H2,1H3/t27-/m1/s1.
What are the key properties of N-[(1R)-1-(furan-2-yl)-3-phenylpropyl]-4-methyl-N-(2-phenylselanylethyl)benzenesulfonamide?
N-[(1R)-1-(furan-2-yl)-3-phenylpropyl]-4-methyl-N-(2-phenylselanylethyl)benzenesulfonamide has a molecular weight of 538.57 g/mol, XLogP of 5.40, 11 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1R)-1-(furan-2-yl)-3-phenylpropyl]-4-methyl-N-(2-phenylselanylethyl)benzenesulfonamide is sourced from PubChem (CID 10602487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).