N-[(E,3S,5S)-5-[[(S)-tert-butylsulfinyl]amino]-1,5,6-triphenylhex-1-en-3-yl]-4-methylbenzenesulfonamide

C35H40N2O3S2 — CID 11664388

IUPACN-[(E,3S,5S)-5-[[(S)-tert-butylsulfinyl]amino]-1,5,6-triphenylhex-1-en-3-yl]-4-methylbenzenesulfonamide
SMILESCc1ccc(S(=O)(=O)N[C@H](/C=C/c2ccccc2)C[C@](Cc2ccccc2)(N[S@@](=O)C(C)(C)C)c2ccccc2)cc1
InChIInChI=1S/C35H40N2O3S2/c1-28-20-24-33(25-21-28)42(39,40)36-32(23-22-29-14-8-5-9-15-29)27-35(31-18-12-7-13-19-31,37-41(38)34(2,3)4)26-30-16-10-6-11-17-30/h5-25,32,36-37H,26-27H2,1-4H3/b23-22+/t32-,35+,41+/m1/s1
InChIKeyOSVOEBGGSOAIPN-LWWFUFIPSA-N
MW600.85 g/mol
LogP6.94
Rot. Bonds12

About N-[(E,3S,5S)-5-[[(S)-tert-butylsulfinyl]amino]-1,5,6-triphenylhex-1-en-3-yl]-4-methylbenzenesulfonamide

N-[(E,3S,5S)-5-[[(S)-tert-butylsulfinyl]amino]-1,5,6-triphenylhex-1-en-3-yl]-4-methylbenzenesulfonamide (PubChem CID 11664388) has the molecular formula C35H40N2O3S2 and a molecular weight of 600.85 g/mol. Its IUPAC name is N-[(E,3S,5S)-5-[[(S)-tert-butylsulfinyl]amino]-1,5,6-triphenylhex-1-en-3-yl]-4-methylbenzenesulfonamide.

Molecular Properties

Compound NameN-[(E,3S,5S)-5-[[(S)-tert-butylsulfinyl]amino]-1,5,6-triphenylhex-1-en-3-yl]-4-methylbenzenesulfonamide
PubChem CID11664388
Molecular FormulaC35H40N2O3S2
Molecular Weight600.85 g/mol
Exact Mass600.25
IUPAC NameN-[(E,3S,5S)-5-[[(S)-tert-butylsulfinyl]amino]-1,5,6-triphenylhex-1-en-3-yl]-4-methylbenzenesulfonamide
SMILESCc1ccc(S(=O)(=O)N[C@H](/C=C/c2ccccc2)C[C@](Cc2ccccc2)(N[S@@](=O)C(C)(C)C)c2ccccc2)cc1
InChIInChI=1S/C35H40N2O3S2/c1-28-20-24-33(25-21-28)42(39,40)36-32(23-22-29-14-8-5-9-15-29)27-35(31-18-12-7-13-19-31,37-41(38)34(2,3)4)26-30-16-10-6-11-17-30/h5-25,32,36-37H,26-27H2,1-4H3/b23-22+/t32-,35+,41+/m1/s1
InChIKeyOSVOEBGGSOAIPN-LWWFUFIPSA-N
XLogP6.94
TPSA75.27 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500600.85
LogP ≤ 56.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

4-methyl-N-[(E)-1-phenylhex-1-en-3-yl]benzenesulfonamide
CID 102233869
(E,3S)-3-[(4-methylphenyl)sulfonylamino]-5-phenylpent-4-enoic acid
CID 101455223
N-[(E,3S)-5-[tert-butyl(diphenyl)silyl]oxy-1-phenylpent-1-en-3-yl]-4-methylbenzenesulfonamide
CID 101455227
4-methyl-N-[(E)-1,1,1-trifluoro-4-phenylbut-3-en-2-yl]benzenesulfonamide
CID 11152440
4-nitro-N-[(E,3R)-1-phenylpent-1-en-3-yl]benzenesulfonamide
CID 139051166
(2S)-N-(2,2-diphenylpropyl)-2-[(4-methylphenyl)sulfonylamino]propanamide
CID 24517481
N-[(2S)-3-benzyl-3-hydroxy-1,4-diphenylbutan-2-yl]-4-methylbenzenesulfonamide
CID 24799695
N-[(Z,1R)-1,4-diphenylbut-3-enyl]-4-methylbenzenesulfonamide
CID 11696524
(S)-4-methyl-N-[(E,2S)-1-nitro-4-phenylbut-3-en-2-yl]benzenesulfinamide
CID 11631301
(R)-N-[(1R,2R)-1-(benzenesulfonyl)-1-fluoro-2-(4-methylphenyl)propan-2-yl]-2-methylpropane-2-sulfinamide
CID 25170437
N-(1-hydroxy-3-phenylpropan-2-yl)-4-methylbenzenesulfonamide
CID 5155581
4-methyl-N-[(2S)-1-phenylpent-4-en-2-yl]benzenesulfonamide
CID 45102183

Frequently Asked Questions

What is the IUPAC name of N-[(E,3S,5S)-5-[[(S)-tert-butylsulfinyl]amino]-1,5,6-triphenylhex-1-en-3-yl]-4-methylbenzenesulfonamide?
The IUPAC name of N-[(E,3S,5S)-5-[[(S)-tert-butylsulfinyl]amino]-1,5,6-triphenylhex-1-en-3-yl]-4-methylbenzenesulfonamide (CID 11664388) is N-[(E,3S,5S)-5-[[(S)-tert-butylsulfinyl]amino]-1,5,6-triphenylhex-1-en-3-yl]-4-methylbenzenesulfonamide.
What is the SMILES notation for N-[(E,3S,5S)-5-[[(S)-tert-butylsulfinyl]amino]-1,5,6-triphenylhex-1-en-3-yl]-4-methylbenzenesulfonamide?
The canonical SMILES for N-[(E,3S,5S)-5-[[(S)-tert-butylsulfinyl]amino]-1,5,6-triphenylhex-1-en-3-yl]-4-methylbenzenesulfonamide is Cc1ccc(S(=O)(=O)N[C@H](/C=C/c2ccccc2)C[C@](Cc2ccccc2)(N[S@@](=O)C(C)(C)C)c2ccccc2)cc1.
What is the InChIKey of N-[(E,3S,5S)-5-[[(S)-tert-butylsulfinyl]amino]-1,5,6-triphenylhex-1-en-3-yl]-4-methylbenzenesulfonamide?
The InChIKey is OSVOEBGGSOAIPN-LWWFUFIPSA-N. The full InChI is InChI=1S/C35H40N2O3S2/c1-28-20-24-33(25-21-28)42(39,40)36-32(23-22-29-14-8-5-9-15-29)27-35(31-18-12-7-13-19-31,37-41(38)34(2,3)4)26-30-16-10-6-11-17-30/h5-25,32,36-37H,26-27H2,1-4H3/b23-22+/t32-,35+,41+/m1/s1.
What are the key properties of N-[(E,3S,5S)-5-[[(S)-tert-butylsulfinyl]amino]-1,5,6-triphenylhex-1-en-3-yl]-4-methylbenzenesulfonamide?
N-[(E,3S,5S)-5-[[(S)-tert-butylsulfinyl]amino]-1,5,6-triphenylhex-1-en-3-yl]-4-methylbenzenesulfonamide has a molecular weight of 600.85 g/mol, XLogP of 6.94, 12 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E,3S,5S)-5-[[(S)-tert-butylsulfinyl]amino]-1,5,6-triphenylhex-1-en-3-yl]-4-methylbenzenesulfonamide is sourced from PubChem (CID 11664388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).