2-chloro-N-[(2,4-dimethoxyphenyl)methyl]-N-methyl-5-nitrobenzenesulfonamide

C16H17ClN2O6S — CID 175573139

IUPAC2-chloro-N-[(2,4-dimethoxyphenyl)methyl]-N-methyl-5-nitrobenzenesulfonamide
SMILESCOc1ccc(CN(C)S(=O)(=O)c2cc([N+](=O)[O-])ccc2Cl)c(OC)c1
InChIInChI=1S/C16H17ClN2O6S/c1-18(10-11-4-6-13(24-2)9-15(11)25-3)26(22,23)16-8-12(19(20)21)5-7-14(16)17/h4-9H,10H2,1-3H3
InChIKeyOMBCJCIRTIMXMA-UHFFFAOYSA-N
MW400.84 g/mol
LogP3.09
Rot. Bonds7

About 2-chloro-N-[(2,4-dimethoxyphenyl)methyl]-N-methyl-5-nitrobenzenesulfonamide

2-chloro-N-[(2,4-dimethoxyphenyl)methyl]-N-methyl-5-nitrobenzenesulfonamide (PubChem CID 175573139) has the molecular formula C16H17ClN2O6S and a molecular weight of 400.84 g/mol. Its IUPAC name is 2-chloro-N-[(2,4-dimethoxyphenyl)methyl]-N-methyl-5-nitrobenzenesulfonamide.

Molecular Properties

Compound Name2-chloro-N-[(2,4-dimethoxyphenyl)methyl]-N-methyl-5-nitrobenzenesulfonamide
PubChem CID175573139
Molecular FormulaC16H17ClN2O6S
Molecular Weight400.84 g/mol
Exact Mass400.05
IUPAC Name2-chloro-N-[(2,4-dimethoxyphenyl)methyl]-N-methyl-5-nitrobenzenesulfonamide
SMILESCOc1ccc(CN(C)S(=O)(=O)c2cc([N+](=O)[O-])ccc2Cl)c(OC)c1
InChIInChI=1S/C16H17ClN2O6S/c1-18(10-11-4-6-13(24-2)9-15(11)25-3)26(22,23)16-8-12(19(20)21)5-7-14(16)17/h4-9H,10H2,1-3H3
InChIKeyOMBCJCIRTIMXMA-UHFFFAOYSA-N
XLogP3.09
TPSA98.98 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.84
LogP ≤ 53.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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

3-chloro-N-[(2,4-dimethoxyphenyl)methyl]-N,4-dimethyl-5-nitrobenzenesulfonamide
CID 8797806
2-chloro-N-(2-methoxyethyl)-N-methyl-5-nitrobenzenesulfonamide
CID 61045808
4-bromo-2-chloro-N-[(2,4-dimethoxyphenyl)methyl]-N-methylbenzenesulfonamide
CID 30329505
(4-nitrophenyl) N,N-bis[(2,4-dimethoxyphenyl)methyl]sulfamate
CID 66574321
N-[(2,3-dichlorophenyl)methyl]-2-methoxy-N-methyl-4-nitrobenzenesulfonamide
CID 39621487
N-[(2,4-dimethoxyphenyl)methyl]-N-methylnaphthalene-2-sulfonamide
CID 4885068
N-but-3-enyl-2-chloro-N-methyl-5-nitrobenzenesulfonamide
CID 114265138
2-chloro-N-(cyanomethyl)-5-methoxy-N-methylbenzenesulfonamide
CID 75505544
N-[(2,4-dimethoxyphenyl)methyl]-4-ethoxy-N-methylbenzenesulfonamide
CID 7937784
2-chloro-N-methyl-N-[(2-methylcyclopropyl)methyl]-5-nitrobenzenesulfonamide
CID 63866427
2-chloro-N-(4-methoxyphenyl)-5-nitrobenzenesulfonamide
CID 2871205
N-(2-hydroxyethyl)-2-methoxy-N-methyl-5-nitrobenzenesulfonamide
CID 15590967

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-[(2,4-dimethoxyphenyl)methyl]-N-methyl-5-nitrobenzenesulfonamide?
The IUPAC name of 2-chloro-N-[(2,4-dimethoxyphenyl)methyl]-N-methyl-5-nitrobenzenesulfonamide (CID 175573139) is 2-chloro-N-[(2,4-dimethoxyphenyl)methyl]-N-methyl-5-nitrobenzenesulfonamide.
What is the SMILES notation for 2-chloro-N-[(2,4-dimethoxyphenyl)methyl]-N-methyl-5-nitrobenzenesulfonamide?
The canonical SMILES for 2-chloro-N-[(2,4-dimethoxyphenyl)methyl]-N-methyl-5-nitrobenzenesulfonamide is COc1ccc(CN(C)S(=O)(=O)c2cc([N+](=O)[O-])ccc2Cl)c(OC)c1.
What is the InChIKey of 2-chloro-N-[(2,4-dimethoxyphenyl)methyl]-N-methyl-5-nitrobenzenesulfonamide?
The InChIKey is OMBCJCIRTIMXMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17ClN2O6S/c1-18(10-11-4-6-13(24-2)9-15(11)25-3)26(22,23)16-8-12(19(20)21)5-7-14(16)17/h4-9H,10H2,1-3H3.
What are the key properties of 2-chloro-N-[(2,4-dimethoxyphenyl)methyl]-N-methyl-5-nitrobenzenesulfonamide?
2-chloro-N-[(2,4-dimethoxyphenyl)methyl]-N-methyl-5-nitrobenzenesulfonamide has a molecular weight of 400.84 g/mol, XLogP of 3.09, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-[(2,4-dimethoxyphenyl)methyl]-N-methyl-5-nitrobenzenesulfonamide is sourced from PubChem (CID 175573139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).