N-(2,2-dimethoxyethyl)-N-[(2,5-dimethoxyphenyl)methyl]-2-nitrobenzenesulfonamide

C19H24N2O8S — CID 71713662

IUPACN-(2,2-dimethoxyethyl)-N-[(2,5-dimethoxyphenyl)methyl]-2-nitrobenzenesulfonamide
SMILESCOc1ccc(OC)c(CN(CC(OC)OC)S(=O)(=O)c2ccccc2[N+](=O)[O-])c1
InChIInChI=1S/C19H24N2O8S/c1-26-15-9-10-17(27-2)14(11-15)12-20(13-19(28-3)29-4)30(24,25)18-8-6-5-7-16(18)21(22)23/h5-11,19H,12-13H2,1-4H3
InChIKeyDQVNHAYFMWOGRV-UHFFFAOYSA-N
MW440.47 g/mol
LogP2.42
Rot. Bonds11

About N-(2,2-dimethoxyethyl)-N-[(2,5-dimethoxyphenyl)methyl]-2-nitrobenzenesulfonamide

N-(2,2-dimethoxyethyl)-N-[(2,5-dimethoxyphenyl)methyl]-2-nitrobenzenesulfonamide (PubChem CID 71713662) has the molecular formula C19H24N2O8S and a molecular weight of 440.47 g/mol. Its IUPAC name is N-(2,2-dimethoxyethyl)-N-[(2,5-dimethoxyphenyl)methyl]-2-nitrobenzenesulfonamide.

Molecular Properties

Compound NameN-(2,2-dimethoxyethyl)-N-[(2,5-dimethoxyphenyl)methyl]-2-nitrobenzenesulfonamide
PubChem CID71713662
Molecular FormulaC19H24N2O8S
Molecular Weight440.47 g/mol
Exact Mass440.13
IUPAC NameN-(2,2-dimethoxyethyl)-N-[(2,5-dimethoxyphenyl)methyl]-2-nitrobenzenesulfonamide
SMILESCOc1ccc(OC)c(CN(CC(OC)OC)S(=O)(=O)c2ccccc2[N+](=O)[O-])c1
InChIInChI=1S/C19H24N2O8S/c1-26-15-9-10-17(27-2)14(11-15)12-20(13-19(28-3)29-4)30(24,25)18-8-6-5-7-16(18)21(22)23/h5-11,19H,12-13H2,1-4H3
InChIKeyDQVNHAYFMWOGRV-UHFFFAOYSA-N
XLogP2.42
TPSA117.44 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.47
LogP ≤ 52.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', '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

N-ethyl-N-[(4-methoxyphenyl)methyl]-2-nitrobenzenesulfonamide
CID 70293509
methyl 2-(2,4-dimethoxy-N-(2-nitrophenyl)sulfonylanilino)acetate
CID 997555
N-benzyl-N-[1-(2-methoxyphenyl)propan-2-yl]-2-nitrobenzenesulfonamide
CID 47087301
2-(2,4-dimethoxy-N-(2-nitrophenyl)sulfonylanilino)-N-[2-[[2-(2,4-dimethoxy-N-(2-nitrophenyl)sulfonylanilino)acetyl]amino]ethyl]acetamide
CID 43891797
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
N-benzyl-4-methoxy-2-nitro-N-propan-2-ylbenzenesulfonamide
CID 31066402
4-methoxy-N-methyl-N-[(2-methylphenyl)methyl]-2-nitrobenzenesulfonamide
CID 31070036
2-(2,4-dimethoxy-N-(2-nitrophenyl)sulfonylanilino)-N-[2-[[2-(2,4-dimethoxy-N-(2-nitrophenyl)sulfonylanilino)acetyl]amino]propyl]acetamide
CID 43891798
methyl 3-[(2-bromophenyl)sulfonyl-[(2,5-dimethoxyphenyl)methyl]amino]propanoate
CID 44602047
N-benzyl-2-(2,4-dimethoxy-N-(2-nitrophenyl)sulfonylanilino)acetamide
CID 997499
N-[(6-ethoxy-2-oxo-1H-quinolin-3-yl)methyl]-N-[(4-methoxyphenyl)methyl]-2-nitrobenzenesulfonamide
CID 1165257

Frequently Asked Questions

What is the IUPAC name of N-(2,2-dimethoxyethyl)-N-[(2,5-dimethoxyphenyl)methyl]-2-nitrobenzenesulfonamide?
The IUPAC name of N-(2,2-dimethoxyethyl)-N-[(2,5-dimethoxyphenyl)methyl]-2-nitrobenzenesulfonamide (CID 71713662) is N-(2,2-dimethoxyethyl)-N-[(2,5-dimethoxyphenyl)methyl]-2-nitrobenzenesulfonamide.
What is the SMILES notation for N-(2,2-dimethoxyethyl)-N-[(2,5-dimethoxyphenyl)methyl]-2-nitrobenzenesulfonamide?
The canonical SMILES for N-(2,2-dimethoxyethyl)-N-[(2,5-dimethoxyphenyl)methyl]-2-nitrobenzenesulfonamide is COc1ccc(OC)c(CN(CC(OC)OC)S(=O)(=O)c2ccccc2[N+](=O)[O-])c1.
What is the InChIKey of N-(2,2-dimethoxyethyl)-N-[(2,5-dimethoxyphenyl)methyl]-2-nitrobenzenesulfonamide?
The InChIKey is DQVNHAYFMWOGRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24N2O8S/c1-26-15-9-10-17(27-2)14(11-15)12-20(13-19(28-3)29-4)30(24,25)18-8-6-5-7-16(18)21(22)23/h5-11,19H,12-13H2,1-4H3.
What are the key properties of N-(2,2-dimethoxyethyl)-N-[(2,5-dimethoxyphenyl)methyl]-2-nitrobenzenesulfonamide?
N-(2,2-dimethoxyethyl)-N-[(2,5-dimethoxyphenyl)methyl]-2-nitrobenzenesulfonamide has a molecular weight of 440.47 g/mol, XLogP of 2.42, 11 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,2-dimethoxyethyl)-N-[(2,5-dimethoxyphenyl)methyl]-2-nitrobenzenesulfonamide is sourced from PubChem (CID 71713662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).