N-(2-iodo-5-nitro-3-phenylmethoxyphenyl)methanesulfonamide

C14H13IN2O5S — CID 11719307

IUPACN-(2-iodo-5-nitro-3-phenylmethoxyphenyl)methanesulfonamide
SMILESCS(=O)(=O)Nc1cc([N+](=O)[O-])cc(OCc2ccccc2)c1I
InChIInChI=1S/C14H13IN2O5S/c1-23(20,21)16-12-7-11(17(18)19)8-13(14(12)15)22-9-10-5-3-2-4-6-10/h2-8,16H,9H2,1H3
InChIKeyCNDLTDSNWMFFDQ-UHFFFAOYSA-N
MW448.24 g/mol
LogP3.15
Rot. Bonds6

About N-(2-iodo-5-nitro-3-phenylmethoxyphenyl)methanesulfonamide

N-(2-iodo-5-nitro-3-phenylmethoxyphenyl)methanesulfonamide (PubChem CID 11719307) has the molecular formula C14H13IN2O5S and a molecular weight of 448.24 g/mol. Its IUPAC name is N-(2-iodo-5-nitro-3-phenylmethoxyphenyl)methanesulfonamide.

Molecular Properties

Compound NameN-(2-iodo-5-nitro-3-phenylmethoxyphenyl)methanesulfonamide
PubChem CID11719307
Molecular FormulaC14H13IN2O5S
Molecular Weight448.24 g/mol
Exact Mass447.96
IUPAC NameN-(2-iodo-5-nitro-3-phenylmethoxyphenyl)methanesulfonamide
SMILESCS(=O)(=O)Nc1cc([N+](=O)[O-])cc(OCc2ccccc2)c1I
InChIInChI=1S/C14H13IN2O5S/c1-23(20,21)16-12-7-11(17(18)19)8-13(14(12)15)22-9-10-5-3-2-4-6-10/h2-8,16H,9H2,1H3
InChIKeyCNDLTDSNWMFFDQ-UHFFFAOYSA-N
XLogP3.15
TPSA98.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.24
LogP ≤ 53.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', '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
N-[2,5-bis(phenylmethoxy)phenyl]methanesulfonamide
CID 70516197
4-(methanesulfonamido)-3-phenylmethoxybenzoic acid
CID 166479657
potassium N-(4-nitro-2-phenoxyphenyl)methanesulfonamide
CID 23696305
4-nitro-2-phenylmethoxybenzonitrile
CID 11780048
4-nitro-1-phenoxy-2-phenylmethoxybenzene
CID 139434061
N-[5-[(1R)-1-hydroxy-3-phenylpropyl]-2-phenylmethoxyphenyl]methanesulfonamide
CID 173182413
N-[5-(chloromethyl)-4-methoxy-2-phenylmethoxyphenyl]methanesulfonamide
CID 141223265
N-hexyl-N-(4-nitro-2-phenylmethoxyphenyl)methanesulfonamide
CID 24806422
1-(3-nitrophenyl)-N-(4-phenylmethoxyphenyl)methanesulfonamide
CID 46778123
4-nitro-N-(4-phenylmethoxyphenyl)benzenesulfonamide
CID 1379163
sodium;chloro-(4-methylphenyl)sulfonylazanide;2-iodo-4-nitro-1-phenylmethoxybenzene;trihydrate
CID 173277096

Frequently Asked Questions

What is the IUPAC name of N-(2-iodo-5-nitro-3-phenylmethoxyphenyl)methanesulfonamide?
The IUPAC name of N-(2-iodo-5-nitro-3-phenylmethoxyphenyl)methanesulfonamide (CID 11719307) is N-(2-iodo-5-nitro-3-phenylmethoxyphenyl)methanesulfonamide.
What is the SMILES notation for N-(2-iodo-5-nitro-3-phenylmethoxyphenyl)methanesulfonamide?
The canonical SMILES for N-(2-iodo-5-nitro-3-phenylmethoxyphenyl)methanesulfonamide is CS(=O)(=O)Nc1cc([N+](=O)[O-])cc(OCc2ccccc2)c1I.
What is the InChIKey of N-(2-iodo-5-nitro-3-phenylmethoxyphenyl)methanesulfonamide?
The InChIKey is CNDLTDSNWMFFDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13IN2O5S/c1-23(20,21)16-12-7-11(17(18)19)8-13(14(12)15)22-9-10-5-3-2-4-6-10/h2-8,16H,9H2,1H3.
What are the key properties of N-(2-iodo-5-nitro-3-phenylmethoxyphenyl)methanesulfonamide?
N-(2-iodo-5-nitro-3-phenylmethoxyphenyl)methanesulfonamide has a molecular weight of 448.24 g/mol, XLogP of 3.15, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-iodo-5-nitro-3-phenylmethoxyphenyl)methanesulfonamide is sourced from PubChem (CID 11719307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).