N-[3-[(1Z)-1-[6-(cyclopropylmethoxy)-2-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaenylidene]ethyl]phenyl]methanesulfonamide

C28H29NO3S — CID 59770317

IUPACN-[3-[(1Z)-1-[6-(cyclopropylmethoxy)-2-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaenylidene]ethyl]phenyl]methanesulfonamide
SMILESC/C(=C1\c2ccccc2CCc2cc(OCC3CC3)ccc21)c1cccc(NS(C)(=O)=O)c1
InChIInChI=1S/C28H29NO3S/c1-19(22-7-5-8-24(16-22)29-33(2,30)31)28-26-9-4-3-6-21(26)12-13-23-17-25(14-15-27(23)28)32-18-20-10-11-20/h3-9,14-17,20,29H,10-13,18H2,1-2H3/b28-19-
InChIKeyIBNHNZJXAUVAPO-USHMODERSA-N
MW459.61 g/mol
LogP5.92
Rot. Bonds6

About N-[3-[(1Z)-1-[6-(cyclopropylmethoxy)-2-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaenylidene]ethyl]phenyl]methanesulfonamide

N-[3-[(1Z)-1-[6-(cyclopropylmethoxy)-2-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaenylidene]ethyl]phenyl]methanesulfonamide (PubChem CID 59770317) has the molecular formula C28H29NO3S and a molecular weight of 459.61 g/mol. Its IUPAC name is N-[3-[(1Z)-1-[6-(cyclopropylmethoxy)-2-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaenylidene]ethyl]phenyl]methanesulfonamide.

Molecular Properties

Compound NameN-[3-[(1Z)-1-[6-(cyclopropylmethoxy)-2-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaenylidene]ethyl]phenyl]methanesulfonamide
PubChem CID59770317
Molecular FormulaC28H29NO3S
Molecular Weight459.61 g/mol
Exact Mass459.19
IUPAC NameN-[3-[(1Z)-1-[6-(cyclopropylmethoxy)-2-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaenylidene]ethyl]phenyl]methanesulfonamide
SMILESC/C(=C1\c2ccccc2CCc2cc(OCC3CC3)ccc21)c1cccc(NS(C)(=O)=O)c1
InChIInChI=1S/C28H29NO3S/c1-19(22-7-5-8-24(16-22)29-33(2,30)31)28-26-9-4-3-6-21(26)12-13-23-17-25(14-15-27(23)28)32-18-20-10-11-20/h3-9,14-17,20,29H,10-13,18H2,1-2H3/b28-19-
InChIKeyIBNHNZJXAUVAPO-USHMODERSA-N
XLogP5.92
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500459.61
LogP ≤ 55.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'styrene_A(13)', 'substructure': 'N/A'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[3-[(1Z)-1-[6-(cyclopropylmethoxy)-2-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaenylidene]ethyl]phenyl]methanesulfonamide?
The IUPAC name of N-[3-[(1Z)-1-[6-(cyclopropylmethoxy)-2-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaenylidene]ethyl]phenyl]methanesulfonamide (CID 59770317) is N-[3-[(1Z)-1-[6-(cyclopropylmethoxy)-2-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaenylidene]ethyl]phenyl]methanesulfonamide.
What is the SMILES notation for N-[3-[(1Z)-1-[6-(cyclopropylmethoxy)-2-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaenylidene]ethyl]phenyl]methanesulfonamide?
The canonical SMILES for N-[3-[(1Z)-1-[6-(cyclopropylmethoxy)-2-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaenylidene]ethyl]phenyl]methanesulfonamide is C/C(=C1\c2ccccc2CCc2cc(OCC3CC3)ccc21)c1cccc(NS(C)(=O)=O)c1.
What is the InChIKey of N-[3-[(1Z)-1-[6-(cyclopropylmethoxy)-2-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaenylidene]ethyl]phenyl]methanesulfonamide?
The InChIKey is IBNHNZJXAUVAPO-USHMODERSA-N. The full InChI is InChI=1S/C28H29NO3S/c1-19(22-7-5-8-24(16-22)29-33(2,30)31)28-26-9-4-3-6-21(26)12-13-23-17-25(14-15-27(23)28)32-18-20-10-11-20/h3-9,14-17,20,29H,10-13,18H2,1-2H3/b28-19-.
What are the key properties of N-[3-[(1Z)-1-[6-(cyclopropylmethoxy)-2-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaenylidene]ethyl]phenyl]methanesulfonamide?
N-[3-[(1Z)-1-[6-(cyclopropylmethoxy)-2-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaenylidene]ethyl]phenyl]methanesulfonamide has a molecular weight of 459.61 g/mol, XLogP of 5.92, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[(1Z)-1-[6-(cyclopropylmethoxy)-2-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaenylidene]ethyl]phenyl]methanesulfonamide is sourced from PubChem (CID 59770317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).