N-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]-3-iodo-4-methoxybenzenesulfonamide

C14H18INO3S — CID 7480344

IUPACN-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]-3-iodo-4-methoxybenzenesulfonamide
SMILESCOc1ccc(S(=O)(=O)N[C@H]2C[C@H]3CC[C@H]2C3)cc1I
InChIInChI=1S/C14H18INO3S/c1-19-14-5-4-11(8-12(14)15)20(17,18)16-13-7-9-2-3-10(13)6-9/h4-5,8-10,13,16H,2-3,6-7H2,1H3/t9-,10-,13-/m0/s1
InChIKeyBXEDGFJKQVMBNP-KWBADKCTSA-N
MW407.27 g/mol
LogP2.77
Rot. Bonds4

About N-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]-3-iodo-4-methoxybenzenesulfonamide

N-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]-3-iodo-4-methoxybenzenesulfonamide (PubChem CID 7480344) has the molecular formula C14H18INO3S and a molecular weight of 407.27 g/mol. Its IUPAC name is N-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]-3-iodo-4-methoxybenzenesulfonamide.

Molecular Properties

Compound NameN-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]-3-iodo-4-methoxybenzenesulfonamide
PubChem CID7480344
Molecular FormulaC14H18INO3S
Molecular Weight407.27 g/mol
Exact Mass407.01
IUPAC NameN-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]-3-iodo-4-methoxybenzenesulfonamide
SMILESCOc1ccc(S(=O)(=O)N[C@H]2C[C@H]3CC[C@H]2C3)cc1I
InChIInChI=1S/C14H18INO3S/c1-19-14-5-4-11(8-12(14)15)20(17,18)16-13-7-9-2-3-10(13)6-9/h4-5,8-10,13,16H,2-3,6-7H2,1H3/t9-,10-,13-/m0/s1
InChIKeyBXEDGFJKQVMBNP-KWBADKCTSA-N
XLogP2.77
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.27
LogP ≤ 52.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

N-[(1S,2R,4R)-2-bicyclo[2.2.1]heptanyl]-3-iodo-4-methoxybenzenesulfonamide
CID 6553841
N-[(1S,2S,4R)-2-bicyclo[2.2.1]heptanyl]-3-bromo-4-methoxybenzenesulfonamide
CID 1092308
5-[[(1R,2R,4R)-2-bicyclo[2.2.1]heptanyl]sulfamoyl]-2-methoxy-N-propan-2-ylbenzamide
CID 98054835
3-(azepane-1-carbonyl)-N-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]-4-methoxybenzenesulfonamide
CID 7450128
N-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]-4-methoxy-3-(2-oxopyrrolidin-1-yl)benzenesulfonamide
CID 124832613
N-[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]-5-fluoro-2-methoxybenzenesulfonamide
CID 95196113
N-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]-4-methoxy-2,3-dimethylbenzenesulfonamide
CID 125057999
N-[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]-3-methoxy-4-(tetrazol-1-yl)benzenesulfonamide
CID 1428984
N-[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]-4-methylbenzenesulfonamide
CID 11878164
N-[(1R,2S,4S)-2-bicyclo[2.2.1]heptanyl]-4-fluoro-3-methylbenzenesulfonamide
CID 100693831
N-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]-4-methoxy-2,5-dimethylbenzenesulfonamide
CID 125054327
N-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]naphthalene-2-sulfonamide
CID 7333463

Frequently Asked Questions

What is the IUPAC name of N-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]-3-iodo-4-methoxybenzenesulfonamide?
The IUPAC name of N-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]-3-iodo-4-methoxybenzenesulfonamide (CID 7480344) is N-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]-3-iodo-4-methoxybenzenesulfonamide.
What is the SMILES notation for N-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]-3-iodo-4-methoxybenzenesulfonamide?
The canonical SMILES for N-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]-3-iodo-4-methoxybenzenesulfonamide is COc1ccc(S(=O)(=O)N[C@H]2C[C@H]3CC[C@H]2C3)cc1I.
What is the InChIKey of N-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]-3-iodo-4-methoxybenzenesulfonamide?
The InChIKey is BXEDGFJKQVMBNP-KWBADKCTSA-N. The full InChI is InChI=1S/C14H18INO3S/c1-19-14-5-4-11(8-12(14)15)20(17,18)16-13-7-9-2-3-10(13)6-9/h4-5,8-10,13,16H,2-3,6-7H2,1H3/t9-,10-,13-/m0/s1.
What are the key properties of N-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]-3-iodo-4-methoxybenzenesulfonamide?
N-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]-3-iodo-4-methoxybenzenesulfonamide has a molecular weight of 407.27 g/mol, XLogP of 2.77, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]-3-iodo-4-methoxybenzenesulfonamide is sourced from PubChem (CID 7480344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).