3-chloro-N-[[3-(methoxymethyl)phenyl]methyl]-4-methyl-5-nitrobenzenesulfonamide

C16H17ClN2O5S — CID 55913620

IUPAC3-chloro-N-[[3-(methoxymethyl)phenyl]methyl]-4-methyl-5-nitrobenzenesulfonamide
SMILESCOCc1cccc(CNS(=O)(=O)c2cc(Cl)c(C)c([N+](=O)[O-])c2)c1
InChIInChI=1S/C16H17ClN2O5S/c1-11-15(17)7-14(8-16(11)19(20)21)25(22,23)18-9-12-4-3-5-13(6-12)10-24-2/h3-8,18H,9-10H2,1-2H3
InChIKeyFIAGRGUNDMPJME-UHFFFAOYSA-N
MW384.84 g/mol
LogP3.18
Rot. Bonds7

About 3-chloro-N-[[3-(methoxymethyl)phenyl]methyl]-4-methyl-5-nitrobenzenesulfonamide

3-chloro-N-[[3-(methoxymethyl)phenyl]methyl]-4-methyl-5-nitrobenzenesulfonamide (PubChem CID 55913620) has the molecular formula C16H17ClN2O5S and a molecular weight of 384.84 g/mol. Its IUPAC name is 3-chloro-N-[[3-(methoxymethyl)phenyl]methyl]-4-methyl-5-nitrobenzenesulfonamide.

Molecular Properties

Compound Name3-chloro-N-[[3-(methoxymethyl)phenyl]methyl]-4-methyl-5-nitrobenzenesulfonamide
PubChem CID55913620
Molecular FormulaC16H17ClN2O5S
Molecular Weight384.84 g/mol
Exact Mass384.05
IUPAC Name3-chloro-N-[[3-(methoxymethyl)phenyl]methyl]-4-methyl-5-nitrobenzenesulfonamide
SMILESCOCc1cccc(CNS(=O)(=O)c2cc(Cl)c(C)c([N+](=O)[O-])c2)c1
InChIInChI=1S/C16H17ClN2O5S/c1-11-15(17)7-14(8-16(11)19(20)21)25(22,23)18-9-12-4-3-5-13(6-12)10-24-2/h3-8,18H,9-10H2,1-2H3
InChIKeyFIAGRGUNDMPJME-UHFFFAOYSA-N
XLogP3.18
TPSA98.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.84
LogP ≤ 53.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-4-methyl-N-[(3-methylphenyl)methyl]-5-nitrobenzenesulfonamide
CID 39984889
N-benzyl-3-chloro-4-methyl-5-nitrobenzenesulfonamide
CID 8777725
3-chloro-N-(2-methoxyethoxy)-4-methyl-5-nitrobenzenesulfonamide
CID 82715055
N-[(3-methoxyphenyl)methyl]-4-methyl-3-nitrobenzenesulfonamide
CID 31481454
3-chloro-N-[(2R)-1-methoxypropan-2-yl]-4-methyl-5-nitrobenzenesulfonamide
CID 8777981
2-[(3-chloro-4-methyl-5-nitrophenyl)sulfonylamino]-N-ethylacetamide
CID 8800472
3-chloro-N-(2-ethylphenyl)-4-methyl-5-nitrobenzenesulfonamide
CID 8515892
3-chloro-4-methyl-5-nitrobenzenesulfonohydrazide
CID 43104461
2-methoxy-N-[[3-(methoxymethyl)phenyl]methyl]-4-nitrobenzenesulfonamide
CID 55915160
3-chloro-N-(1H-imidazol-2-ylmethyl)-4-methyl-5-nitrobenzenesulfonamide
CID 64529928
N-(2-bromoprop-2-enyl)-3-chloro-4-methyl-5-nitrobenzenesulfonamide
CID 113465024
3-chloro-N-(2-cyanoethyl)-4-methyl-5-nitrobenzenesulfonamide
CID 8800325

Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-[[3-(methoxymethyl)phenyl]methyl]-4-methyl-5-nitrobenzenesulfonamide?
The IUPAC name of 3-chloro-N-[[3-(methoxymethyl)phenyl]methyl]-4-methyl-5-nitrobenzenesulfonamide (CID 55913620) is 3-chloro-N-[[3-(methoxymethyl)phenyl]methyl]-4-methyl-5-nitrobenzenesulfonamide.
What is the SMILES notation for 3-chloro-N-[[3-(methoxymethyl)phenyl]methyl]-4-methyl-5-nitrobenzenesulfonamide?
The canonical SMILES for 3-chloro-N-[[3-(methoxymethyl)phenyl]methyl]-4-methyl-5-nitrobenzenesulfonamide is COCc1cccc(CNS(=O)(=O)c2cc(Cl)c(C)c([N+](=O)[O-])c2)c1.
What is the InChIKey of 3-chloro-N-[[3-(methoxymethyl)phenyl]methyl]-4-methyl-5-nitrobenzenesulfonamide?
The InChIKey is FIAGRGUNDMPJME-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17ClN2O5S/c1-11-15(17)7-14(8-16(11)19(20)21)25(22,23)18-9-12-4-3-5-13(6-12)10-24-2/h3-8,18H,9-10H2,1-2H3.
What are the key properties of 3-chloro-N-[[3-(methoxymethyl)phenyl]methyl]-4-methyl-5-nitrobenzenesulfonamide?
3-chloro-N-[[3-(methoxymethyl)phenyl]methyl]-4-methyl-5-nitrobenzenesulfonamide has a molecular weight of 384.84 g/mol, XLogP of 3.18, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-N-[[3-(methoxymethyl)phenyl]methyl]-4-methyl-5-nitrobenzenesulfonamide is sourced from PubChem (CID 55913620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).