4-iodo-N-(2-pyrrolidin-1-ylpyrimidin-5-yl)benzenesulfonamide

C14H15IN4O2S — CID 122298411

IUPAC4-iodo-N-(2-pyrrolidin-1-ylpyrimidin-5-yl)benzenesulfonamide
SMILESO=S(=O)(Nc1cnc(N2CCCC2)nc1)c1ccc(I)cc1
InChIInChI=1S/C14H15IN4O2S/c15-11-3-5-13(6-4-11)22(20,21)18-12-9-16-14(17-10-12)19-7-1-2-8-19/h3-6,9-10,18H,1-2,7-8H2
InChIKeyBOHOMJPJNMQDLN-UHFFFAOYSA-N
MW430.27 g/mol
LogP2.48
Rot. Bonds4

About 4-iodo-N-(2-pyrrolidin-1-ylpyrimidin-5-yl)benzenesulfonamide

4-iodo-N-(2-pyrrolidin-1-ylpyrimidin-5-yl)benzenesulfonamide (PubChem CID 122298411) has the molecular formula C14H15IN4O2S and a molecular weight of 430.27 g/mol. Its IUPAC name is 4-iodo-N-(2-pyrrolidin-1-ylpyrimidin-5-yl)benzenesulfonamide.

Molecular Properties

Compound Name4-iodo-N-(2-pyrrolidin-1-ylpyrimidin-5-yl)benzenesulfonamide
PubChem CID122298411
Molecular FormulaC14H15IN4O2S
Molecular Weight430.27 g/mol
Exact Mass430.00
IUPAC Name4-iodo-N-(2-pyrrolidin-1-ylpyrimidin-5-yl)benzenesulfonamide
SMILESO=S(=O)(Nc1cnc(N2CCCC2)nc1)c1ccc(I)cc1
InChIInChI=1S/C14H15IN4O2S/c15-11-3-5-13(6-4-11)22(20,21)18-12-9-16-14(17-10-12)19-7-1-2-8-19/h3-6,9-10,18H,1-2,7-8H2
InChIKeyBOHOMJPJNMQDLN-UHFFFAOYSA-N
XLogP2.48
TPSA75.19 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.27
LogP ≤ 52.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-bromo-N-(2-pyrrolidin-1-ylpyrimidin-5-yl)benzenesulfonamide
CID 122298412
2-chloro-N-(2-pyrrolidin-1-ylpyrimidin-5-yl)benzenesulfonamide
CID 71790187
N-(2-piperidin-1-ylpyrimidin-5-yl)-4-pyrazol-1-ylbenzenesulfonamide
CID 122298773
N-(2-pyrrolidin-1-ylpyrimidin-5-yl)-2,3-dihydro-1,4-benzodioxine-6-sulfonamide
CID 91968299
3-fluoro-N-(2-pyrrolidin-1-ylpyrimidin-5-yl)benzenesulfonamide
CID 91968227
2,4-dimethyl-N-(2-pyrrolidin-1-ylpyrimidin-5-yl)benzenesulfonamide
CID 91968208
4-methyl-N-[2-(4-phenylpiperazin-1-yl)pyrimidin-5-yl]benzenesulfonamide
CID 91968264
3-chloro-4-methoxy-N-(2-pyrrolidin-1-ylpyrimidin-5-yl)benzenesulfonamide
CID 71790196
3-chloro-4-methoxy-N-(2-piperidin-1-ylpyrimidin-5-yl)benzenesulfonamide
CID 122298771
N-(2-piperidin-1-ylpyrimidin-5-yl)ethanesulfonamide
CID 122298530
N-(2-pyrrolidin-1-ylpyrimidin-5-yl)cyclopropanesulfonamide
CID 122298341
4-methyl-N-[2-(4-pyridin-2-ylpiperazin-1-yl)pyrimidin-5-yl]benzenesulfonamide
CID 121112921

Frequently Asked Questions

What is the IUPAC name of 4-iodo-N-(2-pyrrolidin-1-ylpyrimidin-5-yl)benzenesulfonamide?
The IUPAC name of 4-iodo-N-(2-pyrrolidin-1-ylpyrimidin-5-yl)benzenesulfonamide (CID 122298411) is 4-iodo-N-(2-pyrrolidin-1-ylpyrimidin-5-yl)benzenesulfonamide.
What is the SMILES notation for 4-iodo-N-(2-pyrrolidin-1-ylpyrimidin-5-yl)benzenesulfonamide?
The canonical SMILES for 4-iodo-N-(2-pyrrolidin-1-ylpyrimidin-5-yl)benzenesulfonamide is O=S(=O)(Nc1cnc(N2CCCC2)nc1)c1ccc(I)cc1.
What is the InChIKey of 4-iodo-N-(2-pyrrolidin-1-ylpyrimidin-5-yl)benzenesulfonamide?
The InChIKey is BOHOMJPJNMQDLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15IN4O2S/c15-11-3-5-13(6-4-11)22(20,21)18-12-9-16-14(17-10-12)19-7-1-2-8-19/h3-6,9-10,18H,1-2,7-8H2.
What are the key properties of 4-iodo-N-(2-pyrrolidin-1-ylpyrimidin-5-yl)benzenesulfonamide?
4-iodo-N-(2-pyrrolidin-1-ylpyrimidin-5-yl)benzenesulfonamide has a molecular weight of 430.27 g/mol, XLogP of 2.48, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-iodo-N-(2-pyrrolidin-1-ylpyrimidin-5-yl)benzenesulfonamide is sourced from PubChem (CID 122298411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).