N-[(1S,2Z)-1-(4-methylphenyl)penta-2,4-dienyl]-4-nitrobenzenesulfonamide

C18H18N2O4S — CID 102085441

IUPACN-[(1S,2Z)-1-(4-methylphenyl)penta-2,4-dienyl]-4-nitrobenzenesulfonamide
SMILESC=C/C=C\[C@H](NS(=O)(=O)c1ccc([N+](=O)[O-])cc1)c1ccc(C)cc1
InChIInChI=1S/C18H18N2O4S/c1-3-4-5-18(15-8-6-14(2)7-9-15)19-25(23,24)17-12-10-16(11-13-17)20(21)22/h3-13,18-19H,1H2,2H3/b5-4-/t18-/m0/s1
InChIKeyHKPBUBUSABHBNP-XDXAGZTOSA-N
MW358.42 g/mol
LogP3.67
Rot. Bonds7

About N-[(1S,2Z)-1-(4-methylphenyl)penta-2,4-dienyl]-4-nitrobenzenesulfonamide

N-[(1S,2Z)-1-(4-methylphenyl)penta-2,4-dienyl]-4-nitrobenzenesulfonamide (PubChem CID 102085441) has the molecular formula C18H18N2O4S and a molecular weight of 358.42 g/mol. Its IUPAC name is N-[(1S,2Z)-1-(4-methylphenyl)penta-2,4-dienyl]-4-nitrobenzenesulfonamide.

Molecular Properties

Compound NameN-[(1S,2Z)-1-(4-methylphenyl)penta-2,4-dienyl]-4-nitrobenzenesulfonamide
PubChem CID102085441
Molecular FormulaC18H18N2O4S
Molecular Weight358.42 g/mol
Exact Mass358.10
IUPAC NameN-[(1S,2Z)-1-(4-methylphenyl)penta-2,4-dienyl]-4-nitrobenzenesulfonamide
SMILESC=C/C=C\[C@H](NS(=O)(=O)c1ccc([N+](=O)[O-])cc1)c1ccc(C)cc1
InChIInChI=1S/C18H18N2O4S/c1-3-4-5-18(15-8-6-14(2)7-9-15)19-25(23,24)17-12-10-16(11-13-17)20(21)22/h3-13,18-19H,1H2,2H3/b5-4-/t18-/m0/s1
InChIKeyHKPBUBUSABHBNP-XDXAGZTOSA-N
XLogP3.67
TPSA89.31 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.42
LogP ≤ 53.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

N-[1-(4-methylphenyl)ethyl]-4-nitrobenzenesulfonamide
CID 19680825
N-[cyano-(4-nitrophenyl)methyl]-4-methylbenzenesulfonamide
CID 44521252
ethenyl (E)-2-[[(4-methylphenyl)sulfonylamino]-(4-nitrophenyl)methyl]but-2-enoate
CID 101383023
N-[(E,1S)-1-(4-methoxyphenyl)hex-2-enyl]-4-nitrobenzenesulfonamide
CID 102225933
methyl 2-[(R)-[(4-methylphenyl)sulfonylamino]-(4-nitrophenyl)methyl]prop-2-enoate
CID 11211463
N-[(S)-(4-methylphenyl)-thiophen-2-ylmethyl]-4-nitrobenzenesulfonamide
CID 8816308
N-[(2R)-2-chloro-2-(4-nitrophenyl)ethyl]-4-methylbenzenesulfonamide
CID 135062464
4-nitro-N-[(E,1R)-3-phenyl-1-[4-(trifluoromethyl)phenyl]prop-2-enyl]benzenesulfonamide
CID 102462303
N-[(1R,2R)-1-(4-nitrophenyl)-2-phenylbut-3-enyl]benzenesulfonamide
CID 24895142
N-[(2E)-1-cyclohexylpenta-2,4-dienyl]-4-methylbenzenesulfonamide
CID 134864996
N-[1-amino-3-(4-nitrophenyl)propan-2-yl]-4-methylbenzenesulfonamide
CID 56849821
4-methyl-N-[2-[(4-methylphenyl)sulfonylamino]-3-(4-nitrophenyl)propyl]benzenesulfonamide
CID 71168481

Frequently Asked Questions

What is the IUPAC name of N-[(1S,2Z)-1-(4-methylphenyl)penta-2,4-dienyl]-4-nitrobenzenesulfonamide?
The IUPAC name of N-[(1S,2Z)-1-(4-methylphenyl)penta-2,4-dienyl]-4-nitrobenzenesulfonamide (CID 102085441) is N-[(1S,2Z)-1-(4-methylphenyl)penta-2,4-dienyl]-4-nitrobenzenesulfonamide.
What is the SMILES notation for N-[(1S,2Z)-1-(4-methylphenyl)penta-2,4-dienyl]-4-nitrobenzenesulfonamide?
The canonical SMILES for N-[(1S,2Z)-1-(4-methylphenyl)penta-2,4-dienyl]-4-nitrobenzenesulfonamide is C=C/C=C\[C@H](NS(=O)(=O)c1ccc([N+](=O)[O-])cc1)c1ccc(C)cc1.
What is the InChIKey of N-[(1S,2Z)-1-(4-methylphenyl)penta-2,4-dienyl]-4-nitrobenzenesulfonamide?
The InChIKey is HKPBUBUSABHBNP-XDXAGZTOSA-N. The full InChI is InChI=1S/C18H18N2O4S/c1-3-4-5-18(15-8-6-14(2)7-9-15)19-25(23,24)17-12-10-16(11-13-17)20(21)22/h3-13,18-19H,1H2,2H3/b5-4-/t18-/m0/s1.
What are the key properties of N-[(1S,2Z)-1-(4-methylphenyl)penta-2,4-dienyl]-4-nitrobenzenesulfonamide?
N-[(1S,2Z)-1-(4-methylphenyl)penta-2,4-dienyl]-4-nitrobenzenesulfonamide has a molecular weight of 358.42 g/mol, XLogP of 3.67, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S,2Z)-1-(4-methylphenyl)penta-2,4-dienyl]-4-nitrobenzenesulfonamide is sourced from PubChem (CID 102085441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).