N-(3-methylbut-2-enyl)-2-nitro-N-(3,4,5-trimethoxyphenyl)benzenesulfonamide

C20H24N2O7S — CID 102200978

IUPACN-(3-methylbut-2-enyl)-2-nitro-N-(3,4,5-trimethoxyphenyl)benzenesulfonamide
SMILESCOc1cc(N(CC=C(C)C)S(=O)(=O)c2ccccc2[N+](=O)[O-])cc(OC)c1OC
InChIInChI=1S/C20H24N2O7S/c1-14(2)10-11-21(15-12-17(27-3)20(29-5)18(13-15)28-4)30(25,26)19-9-7-6-8-16(19)22(23)24/h6-10,12-13H,11H2,1-5H3
InChIKeyFSQDXNMKXPIBBO-UHFFFAOYSA-N
MW436.49 g/mol
LogP3.78
Rot. Bonds9

About N-(3-methylbut-2-enyl)-2-nitro-N-(3,4,5-trimethoxyphenyl)benzenesulfonamide

N-(3-methylbut-2-enyl)-2-nitro-N-(3,4,5-trimethoxyphenyl)benzenesulfonamide (PubChem CID 102200978) has the molecular formula C20H24N2O7S and a molecular weight of 436.49 g/mol. Its IUPAC name is N-(3-methylbut-2-enyl)-2-nitro-N-(3,4,5-trimethoxyphenyl)benzenesulfonamide.

Molecular Properties

Compound NameN-(3-methylbut-2-enyl)-2-nitro-N-(3,4,5-trimethoxyphenyl)benzenesulfonamide
PubChem CID102200978
Molecular FormulaC20H24N2O7S
Molecular Weight436.49 g/mol
Exact Mass436.13
IUPAC NameN-(3-methylbut-2-enyl)-2-nitro-N-(3,4,5-trimethoxyphenyl)benzenesulfonamide
SMILESCOc1cc(N(CC=C(C)C)S(=O)(=O)c2ccccc2[N+](=O)[O-])cc(OC)c1OC
InChIInChI=1S/C20H24N2O7S/c1-14(2)10-11-21(15-12-17(27-3)20(29-5)18(13-15)28-4)30(25,26)19-9-7-6-8-16(19)22(23)24/h6-10,12-13H,11H2,1-5H3
InChIKeyFSQDXNMKXPIBBO-UHFFFAOYSA-N
XLogP3.78
TPSA108.21 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.49
LogP ≤ 53.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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

2-(2-methoxy-N-(2-nitrophenyl)sulfonylanilino)acetic acid
CID 50891057
methyl 2-(2,4-dimethoxy-N-(2-nitrophenyl)sulfonylanilino)acetate
CID 997555
2-(2,4-dimethoxy-N-(2-nitrophenyl)sulfonylanilino)-N-[2-[[2-(2,4-dimethoxy-N-(2-nitrophenyl)sulfonylanilino)acetyl]amino]ethyl]acetamide
CID 43891797
2-(5-chloro-2-methoxy-N-(2-nitrophenyl)sulfonylanilino)acetic acid
CID 50895119
N-benzyl-2-(2,4-dimethoxy-N-(2-nitrophenyl)sulfonylanilino)acetamide
CID 997499
2-nitro-N-phenyl-N-(3-trimethoxysilylpropyl)benzenesulfonamide
CID 90145322
N-[(2R)-butan-2-yl]-2-(2,4-dimethoxy-N-(2-nitrophenyl)sulfonylanilino)acetamide
CID 40631968
N-benzyl-2-(2,4-dimethoxy-N-(2-nitrophenyl)sulfonylanilino)-N-methylacetamide
CID 1102369
4-methoxy-N-methyl-3-nitro-N-(3,4,5-trimethoxyphenyl)benzenesulfonamide
CID 22344731
4-(5-chloro-2-methoxy-N-(2-nitrophenyl)sulfonylanilino)butanoic acid
CID 50895272
2-(2,4-dimethoxy-N-(2-nitrophenyl)sulfonylanilino)-N-(4-methylphenyl)acetamide
CID 997549
N-nitro-N-(3,4,5-trimethoxyphenyl)benzenesulfonamide
CID 91547524

Frequently Asked Questions

What is the IUPAC name of N-(3-methylbut-2-enyl)-2-nitro-N-(3,4,5-trimethoxyphenyl)benzenesulfonamide?
The IUPAC name of N-(3-methylbut-2-enyl)-2-nitro-N-(3,4,5-trimethoxyphenyl)benzenesulfonamide (CID 102200978) is N-(3-methylbut-2-enyl)-2-nitro-N-(3,4,5-trimethoxyphenyl)benzenesulfonamide.
What is the SMILES notation for N-(3-methylbut-2-enyl)-2-nitro-N-(3,4,5-trimethoxyphenyl)benzenesulfonamide?
The canonical SMILES for N-(3-methylbut-2-enyl)-2-nitro-N-(3,4,5-trimethoxyphenyl)benzenesulfonamide is COc1cc(N(CC=C(C)C)S(=O)(=O)c2ccccc2[N+](=O)[O-])cc(OC)c1OC.
What is the InChIKey of N-(3-methylbut-2-enyl)-2-nitro-N-(3,4,5-trimethoxyphenyl)benzenesulfonamide?
The InChIKey is FSQDXNMKXPIBBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24N2O7S/c1-14(2)10-11-21(15-12-17(27-3)20(29-5)18(13-15)28-4)30(25,26)19-9-7-6-8-16(19)22(23)24/h6-10,12-13H,11H2,1-5H3.
What are the key properties of N-(3-methylbut-2-enyl)-2-nitro-N-(3,4,5-trimethoxyphenyl)benzenesulfonamide?
N-(3-methylbut-2-enyl)-2-nitro-N-(3,4,5-trimethoxyphenyl)benzenesulfonamide has a molecular weight of 436.49 g/mol, XLogP of 3.78, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-methylbut-2-enyl)-2-nitro-N-(3,4,5-trimethoxyphenyl)benzenesulfonamide is sourced from PubChem (CID 102200978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).