N-hexyl-N-(4-nitro-2-phenylmethoxyphenyl)methanesulfonamide

C20H26N2O5S — CID 24806422

IUPACN-hexyl-N-(4-nitro-2-phenylmethoxyphenyl)methanesulfonamide
SMILESCCCCCCN(c1ccc([N+](=O)[O-])cc1OCc1ccccc1)S(C)(=O)=O
InChIInChI=1S/C20H26N2O5S/c1-3-4-5-9-14-21(28(2,25)26)19-13-12-18(22(23)24)15-20(19)27-16-17-10-7-6-8-11-17/h6-8,10-13,15H,3-5,9,14,16H2,1-2H3
InChIKeySPAHGCJMJMYKQH-UHFFFAOYSA-N
MW406.50 g/mol
LogP4.52
Rot. Bonds11

About N-hexyl-N-(4-nitro-2-phenylmethoxyphenyl)methanesulfonamide

N-hexyl-N-(4-nitro-2-phenylmethoxyphenyl)methanesulfonamide (PubChem CID 24806422) has the molecular formula C20H26N2O5S and a molecular weight of 406.50 g/mol. Its IUPAC name is N-hexyl-N-(4-nitro-2-phenylmethoxyphenyl)methanesulfonamide.

Molecular Properties

Compound NameN-hexyl-N-(4-nitro-2-phenylmethoxyphenyl)methanesulfonamide
PubChem CID24806422
Molecular FormulaC20H26N2O5S
Molecular Weight406.50 g/mol
Exact Mass406.16
IUPAC NameN-hexyl-N-(4-nitro-2-phenylmethoxyphenyl)methanesulfonamide
SMILESCCCCCCN(c1ccc([N+](=O)[O-])cc1OCc1ccccc1)S(C)(=O)=O
InChIInChI=1S/C20H26N2O5S/c1-3-4-5-9-14-21(28(2,25)26)19-13-12-18(22(23)24)15-20(19)27-16-17-10-7-6-8-11-17/h6-8,10-13,15H,3-5,9,14,16H2,1-2H3
InChIKeySPAHGCJMJMYKQH-UHFFFAOYSA-N
XLogP4.52
TPSA89.75 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.50
LogP ≤ 54.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', '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-(4-nitro-2-phenylmethoxyphenyl)ethanesulfonamide
CID 91441095
4-nitro-1-phenoxy-2-phenylmethoxybenzene
CID 139434061
4-nitro-2-[(5-nitro-2-phenylmethoxyphenyl)disulfanyl]-1-phenylmethoxybenzene
CID 4985783
4-nitro-2-phenylmethoxybenzonitrile
CID 11780048
N-[(2,5-dimethylphenyl)methyl]-N-[4-nitro-2-[(4-propan-2-ylphenyl)methoxy]phenyl]methanesulfonamide
CID 24873808
N-(2-hexoxy-4-nitrophenyl)methanesulfonamide
CID 11493409
1,3,4-trifluoro-2-nitro-5-phenylmethoxybenzene
CID 146529231
1-methoxy-4-nitro-2-phenylmethoxybenzene;4-methoxy-3-phenylmethoxyaniline
CID 159845208
N-(2-iodo-5-nitro-3-phenylmethoxyphenyl)methanesulfonamide
CID 11719307
1-heptoxy-2-(methoxymethyl)-4-nitrobenzene
CID 125465341
2-nitro-4-oct-1-ynyl-1-phenylmethoxybenzene
CID 66988863
N-(5-aminopentyl)-4-nitro-N-phenylmethoxybenzenesulfonamide
CID 139919218

Frequently Asked Questions

What is the IUPAC name of N-hexyl-N-(4-nitro-2-phenylmethoxyphenyl)methanesulfonamide?
The IUPAC name of N-hexyl-N-(4-nitro-2-phenylmethoxyphenyl)methanesulfonamide (CID 24806422) is N-hexyl-N-(4-nitro-2-phenylmethoxyphenyl)methanesulfonamide.
What is the SMILES notation for N-hexyl-N-(4-nitro-2-phenylmethoxyphenyl)methanesulfonamide?
The canonical SMILES for N-hexyl-N-(4-nitro-2-phenylmethoxyphenyl)methanesulfonamide is CCCCCCN(c1ccc([N+](=O)[O-])cc1OCc1ccccc1)S(C)(=O)=O.
What is the InChIKey of N-hexyl-N-(4-nitro-2-phenylmethoxyphenyl)methanesulfonamide?
The InChIKey is SPAHGCJMJMYKQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26N2O5S/c1-3-4-5-9-14-21(28(2,25)26)19-13-12-18(22(23)24)15-20(19)27-16-17-10-7-6-8-11-17/h6-8,10-13,15H,3-5,9,14,16H2,1-2H3.
What are the key properties of N-hexyl-N-(4-nitro-2-phenylmethoxyphenyl)methanesulfonamide?
N-hexyl-N-(4-nitro-2-phenylmethoxyphenyl)methanesulfonamide has a molecular weight of 406.50 g/mol, XLogP of 4.52, 11 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-hexyl-N-(4-nitro-2-phenylmethoxyphenyl)methanesulfonamide is sourced from PubChem (CID 24806422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).