1-(iodomethyl)-4-methoxypyrrolidine-3-sulfonamide

C6H13IN2O3S — CID 137380016

IUPAC1-(iodomethyl)-4-methoxypyrrolidine-3-sulfonamide
SMILESCOC1CN(CI)CC1S(N)(=O)=O
InChIInChI=1S/C6H13IN2O3S/c1-12-5-2-9(4-7)3-6(5)13(8,10)11/h5-6H,2-4H2,1H3,(H2,8,10,11)
InChIKeyMCTAXWWJKUSTLP-UHFFFAOYSA-N
MW320.15 g/mol
LogP-0.63
Rot. Bonds3

About 1-(iodomethyl)-4-methoxypyrrolidine-3-sulfonamide

1-(iodomethyl)-4-methoxypyrrolidine-3-sulfonamide (PubChem CID 137380016) has the molecular formula C6H13IN2O3S and a molecular weight of 320.15 g/mol. Its IUPAC name is 1-(iodomethyl)-4-methoxypyrrolidine-3-sulfonamide.

Molecular Properties

Compound Name1-(iodomethyl)-4-methoxypyrrolidine-3-sulfonamide
PubChem CID137380016
Molecular FormulaC6H13IN2O3S
Molecular Weight320.15 g/mol
Exact Mass319.97
IUPAC Name1-(iodomethyl)-4-methoxypyrrolidine-3-sulfonamide
SMILESCOC1CN(CI)CC1S(N)(=O)=O
InChIInChI=1S/C6H13IN2O3S/c1-12-5-2-9(4-7)3-6(5)13(8,10)11/h5-6H,2-4H2,1H3,(H2,8,10,11)
InChIKeyMCTAXWWJKUSTLP-UHFFFAOYSA-N
XLogP-0.63
TPSA72.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.15
LogP ≤ 5-0.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}

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Related Compounds

4-methoxy-1-methylpyrrolidine-3-sulfonamide
CID 137403318
(3S,4S)-1-(2-bromoethyl)-3,4-dimethoxypyrrolidine
CID 57053898
(3S,4R)-4-methoxyoxolane-3-sulfonamide
CID 132992802
3-(3,4-dimethoxypyrrolidin-1-yl)propan-1-amine
CID 103531206
ethane;1-ethyl-4-methoxypyrrolidin-3-ol
CID 176573528
methyl 4-(3,4-dimethoxypyrrolidin-1-yl)-2-(methylamino)butanoate
CID 103538249
(3S,4S)-1-(2-chloroethyl)-3,4-dimethoxypyrrolidine;hydrochloride
CID 69418658
methyl 2-amino-4-(3,4-dimethoxypyrrolidin-1-yl)butanoate
CID 103538234
2-[(3R,4R)-3,4-dimethoxypyrrolidin-1-yl]-N'-hydroxyethanimidamide
CID 129414353
4-(3,4-dimethoxypyrrolidin-1-yl)-2-methoxybutan-1-amine
CID 103534891
2-[(3R,4R)-3-ethoxy-4-methoxypyrrolidin-1-yl]ethanamine
CID 129498587
2-[(3S,4S)-3-hydroxy-4-methoxypyrrolidin-1-yl]acetic acid
CID 129499607

Frequently Asked Questions

What is the IUPAC name of 1-(iodomethyl)-4-methoxypyrrolidine-3-sulfonamide?
The IUPAC name of 1-(iodomethyl)-4-methoxypyrrolidine-3-sulfonamide (CID 137380016) is 1-(iodomethyl)-4-methoxypyrrolidine-3-sulfonamide.
What is the SMILES notation for 1-(iodomethyl)-4-methoxypyrrolidine-3-sulfonamide?
The canonical SMILES for 1-(iodomethyl)-4-methoxypyrrolidine-3-sulfonamide is COC1CN(CI)CC1S(N)(=O)=O.
What is the InChIKey of 1-(iodomethyl)-4-methoxypyrrolidine-3-sulfonamide?
The InChIKey is MCTAXWWJKUSTLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H13IN2O3S/c1-12-5-2-9(4-7)3-6(5)13(8,10)11/h5-6H,2-4H2,1H3,(H2,8,10,11).
What are the key properties of 1-(iodomethyl)-4-methoxypyrrolidine-3-sulfonamide?
1-(iodomethyl)-4-methoxypyrrolidine-3-sulfonamide has a molecular weight of 320.15 g/mol, XLogP of -0.63, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(iodomethyl)-4-methoxypyrrolidine-3-sulfonamide is sourced from PubChem (CID 137380016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).