3-(aminomethyl)-N-(2-chloro-4-iodophenyl)-5-methyl-1H-pyrazole-4-sulfonamide

C11H12ClIN4O2S — CID 106006895

IUPAC3-(aminomethyl)-N-(2-chloro-4-iodophenyl)-5-methyl-1H-pyrazole-4-sulfonamide
SMILESCc1[nH]nc(CN)c1S(=O)(=O)Nc1ccc(I)cc1Cl
InChIInChI=1S/C11H12ClIN4O2S/c1-6-11(10(5-14)16-15-6)20(18,19)17-9-3-2-7(13)4-8(9)12/h2-4,17H,5,14H2,1H3,(H,15,16)
InChIKeyFMXXZKLWIDOINR-UHFFFAOYSA-N
MW426.67 g/mol
LogP2.24
Rot. Bonds4

About 3-(aminomethyl)-N-(2-chloro-4-iodophenyl)-5-methyl-1H-pyrazole-4-sulfonamide

3-(aminomethyl)-N-(2-chloro-4-iodophenyl)-5-methyl-1H-pyrazole-4-sulfonamide (PubChem CID 106006895) has the molecular formula C11H12ClIN4O2S and a molecular weight of 426.67 g/mol. Its IUPAC name is 3-(aminomethyl)-N-(2-chloro-4-iodophenyl)-5-methyl-1H-pyrazole-4-sulfonamide.

Molecular Properties

Compound Name3-(aminomethyl)-N-(2-chloro-4-iodophenyl)-5-methyl-1H-pyrazole-4-sulfonamide
PubChem CID106006895
Molecular FormulaC11H12ClIN4O2S
Molecular Weight426.67 g/mol
Exact Mass425.94
IUPAC Name3-(aminomethyl)-N-(2-chloro-4-iodophenyl)-5-methyl-1H-pyrazole-4-sulfonamide
SMILESCc1[nH]nc(CN)c1S(=O)(=O)Nc1ccc(I)cc1Cl
InChIInChI=1S/C11H12ClIN4O2S/c1-6-11(10(5-14)16-15-6)20(18,19)17-9-3-2-7(13)4-8(9)12/h2-4,17H,5,14H2,1H3,(H,15,16)
InChIKeyFMXXZKLWIDOINR-UHFFFAOYSA-N
XLogP2.24
TPSA100.87 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.67
LogP ≤ 52.24
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-(aminomethyl)-N-(2-chlorophenyl)-5-methyl-1H-pyrazole-4-sulfonamide
CID 106061953
3-(aminomethyl)-N-(2-bromo-5-chlorophenyl)-5-methyl-1H-pyrazole-4-sulfonamide
CID 106073368
3-(aminomethyl)-N-[(2,4-difluorophenyl)methyl]-5-methyl-1H-pyrazole-4-sulfonamide
CID 106055214
N-(2-chloro-4-hydroxyphenyl)-3,5-dimethyl-1H-pyrazole-4-sulfonamide
CID 64787560
5-(aminomethyl)-N-(2-chloro-4-iodophenyl)-2-methylfuran-3-sulfonamide
CID 106006619
3-(aminomethyl)-5-methyl-N-(6-methyl-3-pyridinyl)-1H-pyrazole-4-sulfonamide
CID 106073270
3-(aminomethyl)-5-methyl-N-(5-methyl-3-pyridinyl)-1H-pyrazole-4-sulfonamide
CID 106088096
2-(aminomethyl)-N-(2-chloro-4-iodophenyl)benzenesulfonamide
CID 106006776
5-(aminomethyl)-2-chloro-N-(2-chloro-4-iodophenyl)benzenesulfonamide
CID 106006581
N-(2-chloro-4-iodophenyl)-4-methylbenzenesulfonamide
CID 39875442
2-chloro-N-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]-4-iodoaniline
CID 43733817
N-(2-chloro-4-iodophenyl)-4-(ethylaminomethyl)-1H-pyrazole-5-sulfonamide
CID 106006932

Frequently Asked Questions

What is the IUPAC name of 3-(aminomethyl)-N-(2-chloro-4-iodophenyl)-5-methyl-1H-pyrazole-4-sulfonamide?
The IUPAC name of 3-(aminomethyl)-N-(2-chloro-4-iodophenyl)-5-methyl-1H-pyrazole-4-sulfonamide (CID 106006895) is 3-(aminomethyl)-N-(2-chloro-4-iodophenyl)-5-methyl-1H-pyrazole-4-sulfonamide.
What is the SMILES notation for 3-(aminomethyl)-N-(2-chloro-4-iodophenyl)-5-methyl-1H-pyrazole-4-sulfonamide?
The canonical SMILES for 3-(aminomethyl)-N-(2-chloro-4-iodophenyl)-5-methyl-1H-pyrazole-4-sulfonamide is Cc1[nH]nc(CN)c1S(=O)(=O)Nc1ccc(I)cc1Cl.
What is the InChIKey of 3-(aminomethyl)-N-(2-chloro-4-iodophenyl)-5-methyl-1H-pyrazole-4-sulfonamide?
The InChIKey is FMXXZKLWIDOINR-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12ClIN4O2S/c1-6-11(10(5-14)16-15-6)20(18,19)17-9-3-2-7(13)4-8(9)12/h2-4,17H,5,14H2,1H3,(H,15,16).
What are the key properties of 3-(aminomethyl)-N-(2-chloro-4-iodophenyl)-5-methyl-1H-pyrazole-4-sulfonamide?
3-(aminomethyl)-N-(2-chloro-4-iodophenyl)-5-methyl-1H-pyrazole-4-sulfonamide has a molecular weight of 426.67 g/mol, XLogP of 2.24, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(aminomethyl)-N-(2-chloro-4-iodophenyl)-5-methyl-1H-pyrazole-4-sulfonamide is sourced from PubChem (CID 106006895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).