N-[(2R)-1-(4-methoxyphenyl)-3-methylbut-3-en-2-yl]-N-(3-methylbut-3-enyl)-2-nitrobenzenesulfonamide

C23H28N2O5S — CID 23649775

IUPACN-[(2R)-1-(4-methoxyphenyl)-3-methylbut-3-en-2-yl]-N-(3-methylbut-3-enyl)-2-nitrobenzenesulfonamide
SMILESC=C(C)CCN([C@H](Cc1ccc(OC)cc1)C(=C)C)S(=O)(=O)c1ccccc1[N+](=O)[O-]
InChIInChI=1S/C23H28N2O5S/c1-17(2)14-15-24(31(28,29)23-9-7-6-8-21(23)25(26)27)22(18(3)4)16-19-10-12-20(30-5)13-11-19/h6-13,22H,1,3,14-16H2,2,4-5H3/t22-/m1/s1
InChIKeyLUBVBJXDNVYIDZ-JOCHJYFZSA-N
MW444.55 g/mol
LogP4.75
Rot. Bonds11

About N-[(2R)-1-(4-methoxyphenyl)-3-methylbut-3-en-2-yl]-N-(3-methylbut-3-enyl)-2-nitrobenzenesulfonamide

N-[(2R)-1-(4-methoxyphenyl)-3-methylbut-3-en-2-yl]-N-(3-methylbut-3-enyl)-2-nitrobenzenesulfonamide (PubChem CID 23649775) has the molecular formula C23H28N2O5S and a molecular weight of 444.55 g/mol. Its IUPAC name is N-[(2R)-1-(4-methoxyphenyl)-3-methylbut-3-en-2-yl]-N-(3-methylbut-3-enyl)-2-nitrobenzenesulfonamide.

Molecular Properties

Compound NameN-[(2R)-1-(4-methoxyphenyl)-3-methylbut-3-en-2-yl]-N-(3-methylbut-3-enyl)-2-nitrobenzenesulfonamide
PubChem CID23649775
Molecular FormulaC23H28N2O5S
Molecular Weight444.55 g/mol
Exact Mass444.17
IUPAC NameN-[(2R)-1-(4-methoxyphenyl)-3-methylbut-3-en-2-yl]-N-(3-methylbut-3-enyl)-2-nitrobenzenesulfonamide
SMILESC=C(C)CCN([C@H](Cc1ccc(OC)cc1)C(=C)C)S(=O)(=O)c1ccccc1[N+](=O)[O-]
InChIInChI=1S/C23H28N2O5S/c1-17(2)14-15-24(31(28,29)23-9-7-6-8-21(23)25(26)27)22(18(3)4)16-19-10-12-20(30-5)13-11-19/h6-13,22H,1,3,14-16H2,2,4-5H3/t22-/m1/s1
InChIKeyLUBVBJXDNVYIDZ-JOCHJYFZSA-N
XLogP4.75
TPSA89.75 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.55
LogP ≤ 54.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

methyl (2S)-2-[methyl-(2-nitrophenyl)sulfonylamino]-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]propanoate
CID 177407152
N-ethyl-N-[(4-methoxyphenyl)methyl]-2-nitrobenzenesulfonamide
CID 70293509
methyl (2S)-2-[3-methylidenehexyl-(2-nitrophenyl)sulfonylamino]pent-4-enoate
CID 86631214
N-[(2R)-1-hydroxy-3-(4-methoxyphenyl)propan-2-yl]-2-nitrobenzenesulfonamide
CID 177405776
2-(4-methoxy-N-(2-nitrophenyl)sulfonylanilino)propanoic acid
CID 50891369
N-[[4-(dimethylamino)phenyl]methyl]-2-nitro-N-propan-2-ylbenzenesulfonamide
CID 2796754
N-benzyl-4-methoxy-2-nitro-N-propan-2-ylbenzenesulfonamide
CID 31066402
N-(2-methoxyethyl)-N-methyl-2-nitrobenzenesulfonamide
CID 47306069
N-(2-cyanoethyl)-2-nitro-N-propan-2-ylbenzenesulfonamide
CID 2053747
methyl 2-[2-bromoethyl-(2-nitrophenyl)sulfonylamino]propanoate
CID 20791936
N-benzyl-N-[1-(2-methoxyphenyl)propan-2-yl]-2-nitrobenzenesulfonamide
CID 47087301
N-[(1R)-1-(4-methoxyphenyl)propyl]-2-nitrobenzenesulfonamide
CID 28635365

Frequently Asked Questions

What is the IUPAC name of N-[(2R)-1-(4-methoxyphenyl)-3-methylbut-3-en-2-yl]-N-(3-methylbut-3-enyl)-2-nitrobenzenesulfonamide?
The IUPAC name of N-[(2R)-1-(4-methoxyphenyl)-3-methylbut-3-en-2-yl]-N-(3-methylbut-3-enyl)-2-nitrobenzenesulfonamide (CID 23649775) is N-[(2R)-1-(4-methoxyphenyl)-3-methylbut-3-en-2-yl]-N-(3-methylbut-3-enyl)-2-nitrobenzenesulfonamide.
What is the SMILES notation for N-[(2R)-1-(4-methoxyphenyl)-3-methylbut-3-en-2-yl]-N-(3-methylbut-3-enyl)-2-nitrobenzenesulfonamide?
The canonical SMILES for N-[(2R)-1-(4-methoxyphenyl)-3-methylbut-3-en-2-yl]-N-(3-methylbut-3-enyl)-2-nitrobenzenesulfonamide is C=C(C)CCN([C@H](Cc1ccc(OC)cc1)C(=C)C)S(=O)(=O)c1ccccc1[N+](=O)[O-].
What is the InChIKey of N-[(2R)-1-(4-methoxyphenyl)-3-methylbut-3-en-2-yl]-N-(3-methylbut-3-enyl)-2-nitrobenzenesulfonamide?
The InChIKey is LUBVBJXDNVYIDZ-JOCHJYFZSA-N. The full InChI is InChI=1S/C23H28N2O5S/c1-17(2)14-15-24(31(28,29)23-9-7-6-8-21(23)25(26)27)22(18(3)4)16-19-10-12-20(30-5)13-11-19/h6-13,22H,1,3,14-16H2,2,4-5H3/t22-/m1/s1.
What are the key properties of N-[(2R)-1-(4-methoxyphenyl)-3-methylbut-3-en-2-yl]-N-(3-methylbut-3-enyl)-2-nitrobenzenesulfonamide?
N-[(2R)-1-(4-methoxyphenyl)-3-methylbut-3-en-2-yl]-N-(3-methylbut-3-enyl)-2-nitrobenzenesulfonamide has a molecular weight of 444.55 g/mol, XLogP of 4.75, 11 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2R)-1-(4-methoxyphenyl)-3-methylbut-3-en-2-yl]-N-(3-methylbut-3-enyl)-2-nitrobenzenesulfonamide is sourced from PubChem (CID 23649775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).