4-chloro-3-(methylaminomethyl)-N-(pyrimidin-4-ylmethyl)benzenesulfonamide

C13H15ClN4O2S — CID 106092537

IUPAC4-chloro-3-(methylaminomethyl)-N-(pyrimidin-4-ylmethyl)benzenesulfonamide
SMILESCNCc1cc(S(=O)(=O)NCc2ccncn2)ccc1Cl
InChIInChI=1S/C13H15ClN4O2S/c1-15-7-10-6-12(2-3-13(10)14)21(19,20)18-8-11-4-5-16-9-17-11/h2-6,9,15,18H,7-8H2,1H3
InChIKeyACLDDRUIEFDKKR-UHFFFAOYSA-N
MW326.81 g/mol
LogP1.33
Rot. Bonds6

About 4-chloro-3-(methylaminomethyl)-N-(pyrimidin-4-ylmethyl)benzenesulfonamide

4-chloro-3-(methylaminomethyl)-N-(pyrimidin-4-ylmethyl)benzenesulfonamide (PubChem CID 106092537) has the molecular formula C13H15ClN4O2S and a molecular weight of 326.81 g/mol. Its IUPAC name is 4-chloro-3-(methylaminomethyl)-N-(pyrimidin-4-ylmethyl)benzenesulfonamide.

Molecular Properties

Compound Name4-chloro-3-(methylaminomethyl)-N-(pyrimidin-4-ylmethyl)benzenesulfonamide
PubChem CID106092537
Molecular FormulaC13H15ClN4O2S
Molecular Weight326.81 g/mol
Exact Mass326.06
IUPAC Name4-chloro-3-(methylaminomethyl)-N-(pyrimidin-4-ylmethyl)benzenesulfonamide
SMILESCNCc1cc(S(=O)(=O)NCc2ccncn2)ccc1Cl
InChIInChI=1S/C13H15ClN4O2S/c1-15-7-10-6-12(2-3-13(10)14)21(19,20)18-8-11-4-5-16-9-17-11/h2-6,9,15,18H,7-8H2,1H3
InChIKeyACLDDRUIEFDKKR-UHFFFAOYSA-N
XLogP1.33
TPSA83.98 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.81
LogP ≤ 51.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

5-chloro-6-hydrazinyl-N-(pyrimidin-4-ylmethyl)pyridine-3-sulfonamide
CID 114111350
2-(methylaminomethyl)-N-(pyrimidin-4-ylmethyl)thiophene-3-sulfonamide
CID 106092583
N-(3-bromo-2-pyridinyl)-4-chloro-3-(methylaminomethyl)benzenesulfonamide
CID 106062122
5-(hydroxymethyl)-1-methyl-N-(pyrimidin-4-ylmethyl)pyrrole-3-sulfonamide
CID 106001980
1-[3-(methylamino)propyl]-N-(pyrimidin-4-ylmethyl)pyrazole-4-sulfonamide
CID 106092563
4-chloro-3-(methylaminomethyl)-N-(thian-4-ylmethyl)benzenesulfonamide
CID 106078532
5-[(propan-2-ylamino)methyl]-N-(pyrimidin-4-ylmethyl)thiophene-3-sulfonamide
CID 106092523
5-(aminomethyl)-1-propyl-N-(pyrimidin-4-ylmethyl)pyrrole-3-sulfonamide
CID 106092589
4-chloro-3-(ethylaminomethyl)-N-(1H-1,2,4-triazol-5-ylmethyl)benzenesulfonamide
CID 106013274
3-chloro-4-(methylaminomethyl)-N-[(1-methylpyrazol-4-yl)methyl]benzenesulfonamide
CID 106018256
4-fluoro-3-(methylaminomethyl)-N-(pyridazin-3-ylmethyl)benzenesulfonamide
CID 106089510
4-chloro-N-(5-ethyl-1,3,4-thiadiazol-2-yl)-3-(methylaminomethyl)benzenesulfonamide
CID 106089720

Frequently Asked Questions

What is the IUPAC name of 4-chloro-3-(methylaminomethyl)-N-(pyrimidin-4-ylmethyl)benzenesulfonamide?
The IUPAC name of 4-chloro-3-(methylaminomethyl)-N-(pyrimidin-4-ylmethyl)benzenesulfonamide (CID 106092537) is 4-chloro-3-(methylaminomethyl)-N-(pyrimidin-4-ylmethyl)benzenesulfonamide.
What is the SMILES notation for 4-chloro-3-(methylaminomethyl)-N-(pyrimidin-4-ylmethyl)benzenesulfonamide?
The canonical SMILES for 4-chloro-3-(methylaminomethyl)-N-(pyrimidin-4-ylmethyl)benzenesulfonamide is CNCc1cc(S(=O)(=O)NCc2ccncn2)ccc1Cl.
What is the InChIKey of 4-chloro-3-(methylaminomethyl)-N-(pyrimidin-4-ylmethyl)benzenesulfonamide?
The InChIKey is ACLDDRUIEFDKKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15ClN4O2S/c1-15-7-10-6-12(2-3-13(10)14)21(19,20)18-8-11-4-5-16-9-17-11/h2-6,9,15,18H,7-8H2,1H3.
What are the key properties of 4-chloro-3-(methylaminomethyl)-N-(pyrimidin-4-ylmethyl)benzenesulfonamide?
4-chloro-3-(methylaminomethyl)-N-(pyrimidin-4-ylmethyl)benzenesulfonamide has a molecular weight of 326.81 g/mol, XLogP of 1.33, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-3-(methylaminomethyl)-N-(pyrimidin-4-ylmethyl)benzenesulfonamide is sourced from PubChem (CID 106092537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).