N-[2-(4,5-dimethoxy-2-nitrophenyl)ethyl]-2-(methoxymethyl)pyrazole-3-sulfonamide

C15H20N4O7S — CID 91651774

IUPACN-[2-(4,5-dimethoxy-2-nitrophenyl)ethyl]-2-(methoxymethyl)pyrazole-3-sulfonamide
SMILESCOCn1nccc1S(=O)(=O)NCCc1cc(OC)c(OC)cc1[N+](=O)[O-]
InChIInChI=1S/C15H20N4O7S/c1-24-10-18-15(5-6-16-18)27(22,23)17-7-4-11-8-13(25-2)14(26-3)9-12(11)19(20)21/h5-6,8-9,17H,4,7,10H2,1-3H3
InChIKeyRXCQWBIBUIJXFL-UHFFFAOYSA-N
MW400.41 g/mol
LogP0.93
Rot. Bonds10

About N-[2-(4,5-dimethoxy-2-nitrophenyl)ethyl]-2-(methoxymethyl)pyrazole-3-sulfonamide

N-[2-(4,5-dimethoxy-2-nitrophenyl)ethyl]-2-(methoxymethyl)pyrazole-3-sulfonamide (PubChem CID 91651774) has the molecular formula C15H20N4O7S and a molecular weight of 400.41 g/mol. Its IUPAC name is N-[2-(4,5-dimethoxy-2-nitrophenyl)ethyl]-2-(methoxymethyl)pyrazole-3-sulfonamide.

Molecular Properties

Compound NameN-[2-(4,5-dimethoxy-2-nitrophenyl)ethyl]-2-(methoxymethyl)pyrazole-3-sulfonamide
PubChem CID91651774
Molecular FormulaC15H20N4O7S
Molecular Weight400.41 g/mol
Exact Mass400.11
IUPAC NameN-[2-(4,5-dimethoxy-2-nitrophenyl)ethyl]-2-(methoxymethyl)pyrazole-3-sulfonamide
SMILESCOCn1nccc1S(=O)(=O)NCCc1cc(OC)c(OC)cc1[N+](=O)[O-]
InChIInChI=1S/C15H20N4O7S/c1-24-10-18-15(5-6-16-18)27(22,23)17-7-4-11-8-13(25-2)14(26-3)9-12(11)19(20)21/h5-6,8-9,17H,4,7,10H2,1-3H3
InChIKeyRXCQWBIBUIJXFL-UHFFFAOYSA-N
XLogP0.93
TPSA134.82 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.41
LogP ≤ 50.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

N-[2-(4,5-dimethoxy-2-nitrophenyl)ethyl]-4-fluoro-2-methylbenzenesulfonamide
CID 46534971
N-[2-(4,5-dimethoxy-2-nitrophenyl)ethyl]-3-methylpiperidine-1-sulfonamide
CID 46595829
2-(2-chlorophenyl)-N-[2-(4,5-dimethoxy-2-nitrophenyl)ethyl]acetamide
CID 24517004
(4,5-dimethoxy-2-nitrophenyl)methyl-trimethylsilane
CID 14108631
2-(4,5-dimethoxy-2-nitrophenyl)ethyl methanesulfonate
CID 18789880
N-[2-(4,5-dimethoxy-2-nitrophenyl)ethyl]-1-propan-2-ylpyrazolo[3,4-b]pyridine-5-carboxamide
CID 46679770
N-[2-(4,5-dimethoxy-2-nitrophenyl)ethyl]-2-methylbutanamide
CID 24622437
N-[2-(4,5-dimethoxy-2-nitrophenyl)ethyl]-4-(methoxymethyl)benzamide
CID 46421443
2,4-dichloro-N-[2-(4,5-dimethoxy-2-nitrophenyl)ethyl]benzamide
CID 46483761
3-amino-N-[2-(4,5-dimethoxy-2-nitrophenyl)ethyl]propanamide
CID 119274215
N-[2-(4,5-dimethoxy-2-nitrophenyl)ethyl]-2,2-diphenylacetamide
CID 46637806
(4,5-dimethoxy-2-nitrophenyl)methyl methyl carbonate
CID 163219715

Frequently Asked Questions

What is the IUPAC name of N-[2-(4,5-dimethoxy-2-nitrophenyl)ethyl]-2-(methoxymethyl)pyrazole-3-sulfonamide?
The IUPAC name of N-[2-(4,5-dimethoxy-2-nitrophenyl)ethyl]-2-(methoxymethyl)pyrazole-3-sulfonamide (CID 91651774) is N-[2-(4,5-dimethoxy-2-nitrophenyl)ethyl]-2-(methoxymethyl)pyrazole-3-sulfonamide.
What is the SMILES notation for N-[2-(4,5-dimethoxy-2-nitrophenyl)ethyl]-2-(methoxymethyl)pyrazole-3-sulfonamide?
The canonical SMILES for N-[2-(4,5-dimethoxy-2-nitrophenyl)ethyl]-2-(methoxymethyl)pyrazole-3-sulfonamide is COCn1nccc1S(=O)(=O)NCCc1cc(OC)c(OC)cc1[N+](=O)[O-].
What is the InChIKey of N-[2-(4,5-dimethoxy-2-nitrophenyl)ethyl]-2-(methoxymethyl)pyrazole-3-sulfonamide?
The InChIKey is RXCQWBIBUIJXFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20N4O7S/c1-24-10-18-15(5-6-16-18)27(22,23)17-7-4-11-8-13(25-2)14(26-3)9-12(11)19(20)21/h5-6,8-9,17H,4,7,10H2,1-3H3.
What are the key properties of N-[2-(4,5-dimethoxy-2-nitrophenyl)ethyl]-2-(methoxymethyl)pyrazole-3-sulfonamide?
N-[2-(4,5-dimethoxy-2-nitrophenyl)ethyl]-2-(methoxymethyl)pyrazole-3-sulfonamide has a molecular weight of 400.41 g/mol, XLogP of 0.93, 10 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(4,5-dimethoxy-2-nitrophenyl)ethyl]-2-(methoxymethyl)pyrazole-3-sulfonamide is sourced from PubChem (CID 91651774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).