5-[(cyclopropylamino)methyl]-N-(2-iodophenyl)-1H-pyrrole-3-sulfonamide

C14H16IN3O2S — CID 106030303

IUPAC5-[(cyclopropylamino)methyl]-N-(2-iodophenyl)-1H-pyrrole-3-sulfonamide
SMILESO=S(=O)(Nc1ccccc1I)c1c[nH]c(CNC2CC2)c1
InChIInChI=1S/C14H16IN3O2S/c15-13-3-1-2-4-14(13)18-21(19,20)12-7-11(17-9-12)8-16-10-5-6-10/h1-4,7,9-10,16-18H,5-6,8H2
InChIKeyVTJRLZMJVOHYOF-UHFFFAOYSA-N
MW417.27 g/mol
LogP2.67
Rot. Bonds6

About 5-[(cyclopropylamino)methyl]-N-(2-iodophenyl)-1H-pyrrole-3-sulfonamide

5-[(cyclopropylamino)methyl]-N-(2-iodophenyl)-1H-pyrrole-3-sulfonamide (PubChem CID 106030303) has the molecular formula C14H16IN3O2S and a molecular weight of 417.27 g/mol. Its IUPAC name is 5-[(cyclopropylamino)methyl]-N-(2-iodophenyl)-1H-pyrrole-3-sulfonamide.

Molecular Properties

Compound Name5-[(cyclopropylamino)methyl]-N-(2-iodophenyl)-1H-pyrrole-3-sulfonamide
PubChem CID106030303
Molecular FormulaC14H16IN3O2S
Molecular Weight417.27 g/mol
Exact Mass417.00
IUPAC Name5-[(cyclopropylamino)methyl]-N-(2-iodophenyl)-1H-pyrrole-3-sulfonamide
SMILESO=S(=O)(Nc1ccccc1I)c1c[nH]c(CNC2CC2)c1
InChIInChI=1S/C14H16IN3O2S/c15-13-3-1-2-4-14(13)18-21(19,20)12-7-11(17-9-12)8-16-10-5-6-10/h1-4,7,9-10,16-18H,5-6,8H2
InChIKeyVTJRLZMJVOHYOF-UHFFFAOYSA-N
XLogP2.67
TPSA73.99 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.27
LogP ≤ 52.67
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

5-[(cyclopropylamino)methyl]-N-(oxan-4-ylmethyl)-1H-pyrrole-3-sulfonamide
CID 106063054
5-[(cyclopropylamino)methyl]-N-[(3-methylcyclopentyl)methyl]-1H-pyrrole-3-sulfonamide
CID 106089998
5-[(cyclopropylamino)methyl]-N-[2-(diethylamino)ethyl]-1H-pyrrole-3-sulfonamide
CID 106035255
N-(2-iodophenyl)benzenesulfonamide
CID 632219
5-[(cyclopropylamino)methyl]-N-(3-methoxy-2-methylpropyl)-1H-pyrrole-3-sulfonamide
CID 106050867
5-[(cyclopropylamino)methyl]-N-(1,4-dithian-2-ylmethyl)-1H-pyrrole-3-sulfonamide
CID 106078485
N-(2-iodophenyl)-3-methylbenzenesulfonamide
CID 47104358
3-amino-N-(2-iodophenyl)benzenesulfonamide
CID 43124659
5-[(cyclopropylamino)methyl]-N-(2-methoxyethyl)-N-propan-2-yl-1H-pyrrole-3-sulfonamide
CID 82939796
5-[(cyclopropylamino)methyl]-N-methyl-N-(2-propan-2-yloxyethyl)-1H-pyrrole-3-sulfonamide
CID 81064545
5-(ethylaminomethyl)-N-(3-fluoro-2-methylphenyl)-1H-pyrrole-3-sulfonamide
CID 106018447
N-(1-cyclobutylethyl)-5-(methylaminomethyl)-1H-pyrrole-3-sulfonamide
CID 114142335

Frequently Asked Questions

What is the IUPAC name of 5-[(cyclopropylamino)methyl]-N-(2-iodophenyl)-1H-pyrrole-3-sulfonamide?
The IUPAC name of 5-[(cyclopropylamino)methyl]-N-(2-iodophenyl)-1H-pyrrole-3-sulfonamide (CID 106030303) is 5-[(cyclopropylamino)methyl]-N-(2-iodophenyl)-1H-pyrrole-3-sulfonamide.
What is the SMILES notation for 5-[(cyclopropylamino)methyl]-N-(2-iodophenyl)-1H-pyrrole-3-sulfonamide?
The canonical SMILES for 5-[(cyclopropylamino)methyl]-N-(2-iodophenyl)-1H-pyrrole-3-sulfonamide is O=S(=O)(Nc1ccccc1I)c1c[nH]c(CNC2CC2)c1.
What is the InChIKey of 5-[(cyclopropylamino)methyl]-N-(2-iodophenyl)-1H-pyrrole-3-sulfonamide?
The InChIKey is VTJRLZMJVOHYOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16IN3O2S/c15-13-3-1-2-4-14(13)18-21(19,20)12-7-11(17-9-12)8-16-10-5-6-10/h1-4,7,9-10,16-18H,5-6,8H2.
What are the key properties of 5-[(cyclopropylamino)methyl]-N-(2-iodophenyl)-1H-pyrrole-3-sulfonamide?
5-[(cyclopropylamino)methyl]-N-(2-iodophenyl)-1H-pyrrole-3-sulfonamide has a molecular weight of 417.27 g/mol, XLogP of 2.67, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(cyclopropylamino)methyl]-N-(2-iodophenyl)-1H-pyrrole-3-sulfonamide is sourced from PubChem (CID 106030303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).