N-[3-[(1E,3E)-2-(2-ethylphenyl)-3-methylpenta-1,3-dienyl]phenyl]methanesulfonamide

C21H25NO2S — CID 142906562

IUPACN-[3-[(1E,3E)-2-(2-ethylphenyl)-3-methylpenta-1,3-dienyl]phenyl]methanesulfonamide
SMILESC/C=C(C)/C(=C\c1cccc(NS(C)(=O)=O)c1)c1ccccc1CC
InChIInChI=1S/C21H25NO2S/c1-5-16(3)21(20-13-8-7-11-18(20)6-2)15-17-10-9-12-19(14-17)22-25(4,23)24/h5,7-15,22H,6H2,1-4H3/b16-5+,21-15+
InChIKeyYNTDQVNWUJMSFM-MLNWEQHVSA-N
MW355.50 g/mol
LogP5.13
Rot. Bonds6

About N-[3-[(1E,3E)-2-(2-ethylphenyl)-3-methylpenta-1,3-dienyl]phenyl]methanesulfonamide

N-[3-[(1E,3E)-2-(2-ethylphenyl)-3-methylpenta-1,3-dienyl]phenyl]methanesulfonamide (PubChem CID 142906562) has the molecular formula C21H25NO2S and a molecular weight of 355.50 g/mol. Its IUPAC name is N-[3-[(1E,3E)-2-(2-ethylphenyl)-3-methylpenta-1,3-dienyl]phenyl]methanesulfonamide.

Molecular Properties

Compound NameN-[3-[(1E,3E)-2-(2-ethylphenyl)-3-methylpenta-1,3-dienyl]phenyl]methanesulfonamide
PubChem CID142906562
Molecular FormulaC21H25NO2S
Molecular Weight355.50 g/mol
Exact Mass355.16
IUPAC NameN-[3-[(1E,3E)-2-(2-ethylphenyl)-3-methylpenta-1,3-dienyl]phenyl]methanesulfonamide
SMILESC/C=C(C)/C(=C\c1cccc(NS(C)(=O)=O)c1)c1ccccc1CC
InChIInChI=1S/C21H25NO2S/c1-5-16(3)21(20-13-8-7-11-18(20)6-2)15-17-10-9-12-19(14-17)22-25(4,23)24/h5,7-15,22H,6H2,1-4H3/b16-5+,21-15+
InChIKeyYNTDQVNWUJMSFM-MLNWEQHVSA-N
XLogP5.13
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500355.50
LogP ≤ 55.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

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CID 142906504
N-[3-(propan-2-yliminomethyl)phenyl]methanesulfonamide
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[3-(methanesulfonamido)phenyl] propanoate
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N-[3-[(Z)-(5-methyl-2-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaenylidene)methyl]phenyl]methanesulfonamide
CID 59770305
N-[3-[(E)-(5-oxo-6H-benzo[c][1]benzothiepin-11-ylidene)methyl]phenyl]methanesulfonamide
CID 59770376
ethyl 2-[3-(methanesulfonamido)phenoxy]acetate
CID 60749083
phenyl 2-(2-ethylphenyl)but-2-enoate
CID 178071064
1-ethyl-2-[(2Z,4Z)-4-ethylhexa-2,4-dien-3-yl]benzene
CID 144535751
N-[3-(methanesulfonamido)phenyl]formamide
CID 54434866
N-[3-[3-(methanesulfonamido)benzoyl]phenyl]methanesulfonamide
CID 127038503
(E)-N-(diaminomethylidene)-3-[2-[3-(methanesulfonamido)phenyl]phenyl]-2-methylprop-2-enamide
CID 66974114
(E)-3-[3-(propylsulfonylamino)phenyl]prop-2-enoic acid
CID 78971626

Frequently Asked Questions

What is the IUPAC name of N-[3-[(1E,3E)-2-(2-ethylphenyl)-3-methylpenta-1,3-dienyl]phenyl]methanesulfonamide?
The IUPAC name of N-[3-[(1E,3E)-2-(2-ethylphenyl)-3-methylpenta-1,3-dienyl]phenyl]methanesulfonamide (CID 142906562) is N-[3-[(1E,3E)-2-(2-ethylphenyl)-3-methylpenta-1,3-dienyl]phenyl]methanesulfonamide.
What is the SMILES notation for N-[3-[(1E,3E)-2-(2-ethylphenyl)-3-methylpenta-1,3-dienyl]phenyl]methanesulfonamide?
The canonical SMILES for N-[3-[(1E,3E)-2-(2-ethylphenyl)-3-methylpenta-1,3-dienyl]phenyl]methanesulfonamide is C/C=C(C)/C(=C\c1cccc(NS(C)(=O)=O)c1)c1ccccc1CC.
What is the InChIKey of N-[3-[(1E,3E)-2-(2-ethylphenyl)-3-methylpenta-1,3-dienyl]phenyl]methanesulfonamide?
The InChIKey is YNTDQVNWUJMSFM-MLNWEQHVSA-N. The full InChI is InChI=1S/C21H25NO2S/c1-5-16(3)21(20-13-8-7-11-18(20)6-2)15-17-10-9-12-19(14-17)22-25(4,23)24/h5,7-15,22H,6H2,1-4H3/b16-5+,21-15+.
What are the key properties of N-[3-[(1E,3E)-2-(2-ethylphenyl)-3-methylpenta-1,3-dienyl]phenyl]methanesulfonamide?
N-[3-[(1E,3E)-2-(2-ethylphenyl)-3-methylpenta-1,3-dienyl]phenyl]methanesulfonamide has a molecular weight of 355.50 g/mol, XLogP of 5.13, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[(1E,3E)-2-(2-ethylphenyl)-3-methylpenta-1,3-dienyl]phenyl]methanesulfonamide is sourced from PubChem (CID 142906562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).